Molecule SMILES: OC12CC1N1CC1C2=O
Rotational constants A, B, C (GHz): 2.67993, 1.91067, 1.31861
Dipole moment mu (Debye): 2.1475
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 946.2336
Zero-point vibrational energy (Hartree): 0.124314
Internal energy at 0 K (Hartree): -437.849048
Internal energy at 298.15 K (Hartree): -437.841697
Enthalpy at 298.15 K (Hartree): -437.840753
Free energy at 298.15 K (Hartree): -437.880619
Heat capacity at 298.15 K (cal/mol K): 29.166
Atomization energy at 0 K (kcal/mol): -1602.335446374
Atomization energy at 298.15 K (kcal/mol): -1611.9432366731
Atomization enthalpy at 298.15 K (kcal/mol): -1620.833156676
Atomization free energy at 298.15 K (kcal/mol): -1492.3839469031