Comparative Study of Vibrational Spectra of Two Bioactive Natural Products Lupeol and Lupenone Using MM/QM Method

Table 2

Calculated thermodynamic properties of lupeol and lupenone by oniom (B3LYP/6-31G: PM3) methods.

	E (thermal) (kcalmol^−1)		CV (calK^−1mol^−1)		S (calK^−1mol^−1)
	Lupeol	Lupenone	Lupeol	Lupenone	Lupeol	Lupenone
Total	485.297	472.295	126.014	123.087	177.103	173.994
Translational	0.889	0.889	2.981	2.981	44.041	44.027
Rotational	0.889	0.889	2.981	2.981	36.352	36.339
Vibrational	483.519	470.517	120.053	117.126	96.710	93.628