5-oxo-1-phenylpyrrolidine-3-carboxylic acid has been synthesized and characterized by using single-crystal X-ray diffraction, FT-IR, 1HNMR, 13CNMR, UV-Visible spectroscopy and computational methods. The structure has been discussed and studied using density functional theory (DFT) at the theory level Becke3–Lee–Yang–Parr (B3LYP) functional and 6-31G (d, p) as basis set. The structural and thermodynamic parameters, electrostatic potential, electrophilicity (ω), chemical potential (µ), chemical hardness (η) and maximum amount of electronic charge transfer (∆Nmax) have been examined for this compound. Hyperconjugative interactions have been studied with the help of natural bond orbital analysis. Electric dipole moment, polarizability and first static hyperpolarizability values have been calculated. The correlation between experimental and theoretical proton and carbon NMR spectroscopic values has also been discussed. The experimental results are in good correlation with theoretical values.