Molecule SMILES: CC1C2C=CC1N2C
Rotational constants A, B, C (GHz): 4.05461, 1.87219, 1.71088
Dipole moment mu (Debye): 0.8547
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 866.2668
Zero-point vibrational energy (Hartree): 0.16619
Internal energy at 0 K (Hartree): -327.873376
Internal energy at 298.15 K (Hartree): -327.86613
Enthalpy at 298.15 K (Hartree): -327.865186
Free energy at 298.15 K (Hartree): -327.904136
Heat capacity at 298.15 K (cal/mol K): 29.308
Atomization energy at 0 K (kcal/mol): -1794.1160019721
Atomization energy at 298.15 K (kcal/mol): -1806.4559664571
Atomization enthalpy at 298.15 K (kcal/mol): -1817.125501984
Atomization free energy at 298.15 K (kcal/mol): -1666.5528349071