Isolation, Identification, Molecular and Electronic Structure, Vibrational Spectroscopic Investigation, and Anti-HIV-1 Activity of Karanjin Using Density Functional Theory

Table 9

Calculated thermodynamic properties of Karanjin by B3LYP/6-311G (d, p) methods.

	𝐸 (thermal) (kcalmol^−1)	CV (cal K^−1mol^−1)	𝑆 (cal K^−1mol^−1)
Total	171.700	67.244	133.534
Translational	0.889	2.981	42.913
Rotational	0.889	2.981	34.406
Vibrational	169.922	61.283	56.215