Molecule SMILES: CC12NC1CC2(C)C=O
Rotational constants A, B, C (GHz): 2.25045, 1.50094, 1.39032
Dipole moment mu (Debye): 2.179
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1083.406
Zero-point vibrational energy (Hartree): 0.169078
Internal energy at 0 K (Hartree): -403.122162
Internal energy at 298.15 K (Hartree): -403.112974
Enthalpy at 298.15 K (Hartree): -403.11203
Free energy at 298.15 K (Hartree): -403.155736
Heat capacity at 298.15 K (cal/mol K): 34.787
Atomization energy at 0 K (kcal/mol): -1909.707552335
Atomization energy at 298.15 K (kcal/mol): -1921.7174470861
Atomization enthalpy at 298.15 K (kcal/mol): -1932.979351109
Atomization free energy at 298.15 K (kcal/mol): -1774.527053519