Molecule SMILES: C(CO)C(=N)NC=O
Rotational constants A, B, C (GHz): 7.3267, 0.86374, 0.7801
Dipole moment mu (Debye): 3.2126
Isotropic polarizability alpha (Bohr^3): 63.72
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1375.3176
Zero-point vibrational energy (Hartree): 0.130034
Internal energy at 0 K (Hartree): -417.084339
Internal energy at 298.15 K (Hartree): -417.075441
Enthalpy at 298.15 K (Hartree): -417.074497
Free energy at 298.15 K (Hartree): -417.118679
Heat capacity at 298.15 K (cal/mol K): 30.476
Atomization energy at 0 K (kcal/mol): -1504.883926183
Atomization energy at 298.15 K (kcal/mol): -1513.5197050411
Atomization enthalpy at 298.15 K (kcal/mol): -1522.410252553
Atomization free energy at 298.15 K (kcal/mol): -1398.803529733