Molecule SMILES: O=CC1CN2C1CC2=O
Rotational constants A, B, C (GHz): 2.74041, 1.45698, 1.28022
Dipole moment mu (Debye): 3.7742
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1020.9056
Zero-point vibrational energy (Hartree): 0.123963
Internal energy at 0 K (Hartree): -437.8768
Internal energy at 298.15 K (Hartree): -437.869094
Enthalpy at 298.15 K (Hartree): -437.86815
Free energy at 298.15 K (Hartree): -437.909719
Heat capacity at 298.15 K (cal/mol K): 28.346
Atomization energy at 0 K (kcal/mol): -1619.750076142
Atomization energy at 298.15 K (kcal/mol): -1629.135100746
Atomization enthalpy at 298.15 K (kcal/mol): -1638.025020749
Atomization free energy at 298.15 K (kcal/mol): -1510.644458803