Molecule SMILES: O=CC1C2CN1C2C=O
Rotational constants A, B, C (GHz): 3.5922, 1.19029, 1.03045
Dipole moment mu (Debye): 2.2965
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1139.1683
Zero-point vibrational energy (Hartree): 0.122883
Internal energy at 0 K (Hartree): -437.801189
Internal energy at 298.15 K (Hartree): -437.793256
Enthalpy at 298.15 K (Hartree): -437.792312
Free energy at 298.15 K (Hartree): -437.83438
Heat capacity at 298.15 K (cal/mol K): 28.714
Atomization energy at 0 K (kcal/mol): -1572.3034931431
Atomization energy at 298.15 K (kcal/mol): -1581.5460732041
Atomization enthalpy at 298.15 K (kcal/mol): -1590.435993207
Atomization free energy at 298.15 K (kcal/mol): -1463.3685582521