Molecule SMILES: OC(C=O)C1CN1
Rotational constants A, B, C (GHz): 5.42454, 1.88314, 1.71681
Dipole moment mu (Debye): 1.5719
Isotropic polarizability alpha (Bohr^3): 54.37
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 742.0814
Zero-point vibrational energy (Hartree): 0.113094
Internal energy at 0 K (Hartree): -361.687451
Internal energy at 298.15 K (Hartree): -361.680528
Enthalpy at 298.15 K (Hartree): -361.679584
Free energy at 298.15 K (Hartree): -361.718618
Heat capacity at 298.15 K (cal/mol K): 24.76
Atomization energy at 0 K (kcal/mol): -1308.6279763971
Atomization energy at 298.15 K (kcal/mol): -1316.725980042
Atomization enthalpy at 298.15 K (kcal/mol): -1324.431163053
Atomization free energy at 298.15 K (kcal/mol): -1216.6772001