Molecule SMILES: O=CC1CC2N1CC2=O
Rotational constants A, B, C (GHz): 3.09984, 1.24518, 1.19273
Dipole moment mu (Debye): 2.5637
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1078.1955
Zero-point vibrational energy (Hartree): 0.122909
Internal energy at 0 K (Hartree): -437.854162
Internal energy at 298.15 K (Hartree): -437.846287
Enthalpy at 298.15 K (Hartree): -437.845342
Free energy at 298.15 K (Hartree): -437.887501
Heat capacity at 298.15 K (cal/mol K): 28.836
Atomization energy at 0 K (kcal/mol): -1605.5445274
Atomization energy at 298.15 K (kcal/mol): -1614.8235029831
Atomization enthalpy at 298.15 K (kcal/mol): -1623.712795477
Atomization free energy at 298.15 K (kcal/mol): -1496.702463841