Molecule SMILES: CC(=O)C12CN1CC2=O
Rotational constants A, B, C (GHz): 2.5225, 1.65049, 1.10893
Dipole moment mu (Debye): 1.8752
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1072.907
Zero-point vibrational energy (Hartree): 0.122063
Internal energy at 0 K (Hartree): -437.875589
Internal energy at 298.15 K (Hartree): -437.867061
Enthalpy at 298.15 K (Hartree): -437.866117
Free energy at 298.15 K (Hartree): -437.909662
Heat capacity at 298.15 K (cal/mol K): 30.701
Atomization energy at 0 K (kcal/mol): -1618.990162743
Atomization energy at 298.15 K (kcal/mol): -1627.859374949
Atomization enthalpy at 298.15 K (kcal/mol): -1636.749294952
Atomization free energy at 298.15 K (kcal/mol): -1510.6086907901