Molecule SMILES: CC1C2C(C=O)C(C)N12
Rotational constants A, B, C (GHz): 2.04575, 1.61726, 1.38612
Dipole moment mu (Debye): 1.6069
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1080.0811
Zero-point vibrational energy (Hartree): 0.169675
Internal energy at 0 K (Hartree): -403.106126
Internal energy at 298.15 K (Hartree): -403.097
Enthalpy at 298.15 K (Hartree): -403.096056
Free energy at 298.15 K (Hartree): -403.13989
Heat capacity at 298.15 K (cal/mol K): 33.949
Atomization energy at 0 K (kcal/mol): -1899.6448180111
Atomization energy at 298.15 K (kcal/mol): -1911.69361832
Atomization enthalpy at 298.15 K (kcal/mol): -1922.955522343
Atomization free energy at 298.15 K (kcal/mol): -1764.583545905