Molecule SMILES: CNC(=O)C(=O)C1CO1
Rotational constants A, B, C (GHz): 4.35427, 0.90762, 0.79455
Dipole moment mu (Debye): 2.3551
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0761
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1419.6707
Zero-point vibrational energy (Hartree): 0.122633
Internal energy at 0 K (Hartree): -475.037985
Internal energy at 298.15 K (Hartree): -475.028608
Enthalpy at 298.15 K (Hartree): -475.027664
Free energy at 298.15 K (Hartree): -475.073541
Heat capacity at 298.15 K (cal/mol K): 31.803
Atomization energy at 0 K (kcal/mol): -1584.219261544
Atomization energy at 298.15 K (kcal/mol): -1592.5550911001
Atomization enthalpy at 298.15 K (kcal/mol): -1601.445011103
Atomization free energy at 298.15 K (kcal/mol): -1476.512361766