Molecule SMILES: O=CC1C2NC1C2=O
Rotational constants A, B, C (GHz): 5.84726, 1.33875, 1.25036
Dipole moment mu (Debye): 1.9756
Isotropic polarizability alpha (Bohr^3): 60.86
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 925.101
Zero-point vibrational energy (Hartree): 0.095327
Internal energy at 0 K (Hartree): -398.54086
Internal energy at 298.15 K (Hartree): -398.534186
Enthalpy at 298.15 K (Hartree): -398.533242
Free energy at 298.15 K (Hartree): -398.572164
Heat capacity at 298.15 K (cal/mol K): 24.197
Atomization energy at 0 K (kcal/mol): -1313.135373544
Atomization energy at 298.15 K (kcal/mol): -1320.501701695
Atomization enthalpy at 298.15 K (kcal/mol): -1327.613261192
Atomization free energy at 298.15 K (kcal/mol): -1225.514409347