Molecule SMILES: O=COCC1NC1C=O
Rotational constants A, B, C (GHz): 4.65584, 0.6991, 0.67629
Dipole moment mu (Debye): 2.1315
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1602.4212
Zero-point vibrational energy (Hartree): 0.122236
Internal energy at 0 K (Hartree): -475.016129
Internal energy at 298.15 K (Hartree): -475.007008
Enthalpy at 298.15 K (Hartree): -475.006064
Free energy at 298.15 K (Hartree): -475.051865
Heat capacity at 298.15 K (cal/mol K): 31.002
Atomization energy at 0 K (kcal/mol): -1570.50442484
Atomization energy at 298.15 K (kcal/mol): -1579.0008967001
Atomization enthalpy at 298.15 K (kcal/mol): -1587.890816703
Atomization free energy at 298.15 K (kcal/mol): -1462.9104766821