<p>In this article, the main objective is to study the structural and vibrational properties of a liquid crystalline compound N-(4-n-pentyloxy Benzylidene)-4′-heptylaniline (5O.7) using Density functional theoretical method. The integration of vibrational studies, including UV–VIS and infrared (IR), using the DFT method using the 6-31G (d, p) basis set and the B3LYP functional group to perform the optimization and to identify the functional groups and molecular dynamical properties of the compound. The theoretical analysis of the IR spectra was obtained through VEDA software, which provides important information about potential energy distribution assignments. Notable variations in the peaks suggest structural alterations and possible path for the development of innovative compounds with modified properties. Also, this study includes a comprehensive analysis of various thermodynamic properties like, frontier molecular orbitals, electrostatic potential, non-linear optical performance, and different reactivity parameters, including Atomic Polar Tensor and Mulliken charges. Analysis of polarizability and hyperpolarizability contributes to a deep understanding of the optical properties of the compounds. The study involving the electro localization function and localized orbital locator are also conducted to evaluate the electron density distribution and localization within the liquid crystal. These analysis helps for future study and investigations into optoelectronic applications thereby presenting new research ideas in these domains.</p>