Molecule SMILES: OC1C2C3C1N2CC3=O
Rotational constants A, B, C (GHz): 4.027, 1.35253, 1.15238
Dipole moment mu (Debye): 3.1356
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1033.9745
Zero-point vibrational energy (Hartree): 0.125251
Internal energy at 0 K (Hartree): -437.831006
Internal energy at 298.15 K (Hartree): -437.824102
Enthalpy at 298.15 K (Hartree): -437.823158
Free energy at 298.15 K (Hartree): -437.862193
Heat capacity at 298.15 K (cal/mol K): 27.609
Atomization energy at 0 K (kcal/mol): -1591.013928996
Atomization energy at 298.15 K (kcal/mol): -1600.9022158181
Atomization enthalpy at 298.15 K (kcal/mol): -1609.792135821
Atomization free energy at 298.15 K (kcal/mol): -1480.821466069