Molecule SMILES: CC1=CCc2c1[nH]nc2
Rotational constants A, B, C (GHz): 3.09495, 1.62753, 1.08085
Dipole moment mu (Debye): 2.6494
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1084.1158
Zero-point vibrational energy (Hartree): 0.139036
Internal energy at 0 K (Hartree): -380.905024
Internal energy at 298.15 K (Hartree): -380.897668
Enthalpy at 298.15 K (Hartree): -380.896724
Free energy at 298.15 K (Hartree): -380.936613
Heat capacity at 298.15 K (cal/mol K): 28.755
Atomization energy at 0 K (kcal/mol): -1761.8658044261
Atomization energy at 298.15 K (kcal/mol): -1772.3596374331
Atomization enthalpy at 298.15 K (kcal/mol): -1781.842553441
Atomization free energy at 298.15 K (kcal/mol): -1645.4440596561