Table 9.

Thermodynamic properties of the title compound B3LYP/6-311++G(d,p).

Temperature (Kelvin)	E (thermal) Kcal/mol	cv cal/mol-Kelvin	Entropy cal/mol-Kelvin
100	287.638	41.875	111.625
200	293.489	75.468	152.227
298.15	302.585	109.941	189.561
300	302.789	110.587	190.260
400	315.538	143.701	227.280
500	331.354	171.673	262.899
600	349.691	194.231	296.631
700	370.053	212.374	328.290
800	392.054	227.170	357.912
900	415.403	239.438	385.633
1000	439.877	249.749	411.618