Molecule SMILES: O=CC1NC1C(=O)C=O
Rotational constants A, B, C (GHz): 3.10471, 0.97856, 0.90578
Dipole moment mu (Debye): 2.8591
Isotropic polarizability alpha (Bohr^3): 65.44
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.114
HOMO-LUMO gap (Hartree): 0.1423
Electronic spatial extent r2 (Bohr^2): 1280.7292
Zero-point vibrational energy (Hartree): 0.098086
Internal energy at 0 K (Hartree): -473.808967
Internal energy at 298.15 K (Hartree): -473.800197
Enthalpy at 298.15 K (Hartree): -473.799252
Free energy at 298.15 K (Hartree): -473.844138
Heat capacity at 298.15 K (cal/mol K): 29.776
Atomization energy at 0 K (kcal/mol): -1440.851025296
Atomization energy at 298.15 K (kcal/mol): -1447.790647327
Atomization enthalpy at 298.15 K (kcal/mol): -1455.493947811
Atomization free energy at 298.15 K (kcal/mol): -1346.273496325