Molecule SMILES: CC12NC1C1CC1C2=O
Rotational constants A, B, C (GHz): 2.60909, 1.86634, 1.29616
Dipole moment mu (Debye): 3.3727
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1001.4737
Zero-point vibrational energy (Hartree): 0.148628
Internal energy at 0 K (Hartree): -401.938214
Internal energy at 298.15 K (Hartree): -401.930539
Enthalpy at 298.15 K (Hartree): -401.929594
Free energy at 298.15 K (Hartree): -401.970064
Heat capacity at 298.15 K (cal/mol K): 30.425
Atomization energy at 0 K (kcal/mol): -1794.6211467171
Atomization energy at 298.15 K (kcal/mol): -1805.8033570971
Atomization enthalpy at 298.15 K (kcal/mol): -1815.878641601
Atomization free energy at 298.15 K (kcal/mol): -1671.729784157