Molecule SMILES: CNC(=O)C1NC1C=O
Rotational constants A, B, C (GHz): 2.28778, 1.27102, 0.89215
Dipole moment mu (Debye): 2.7583
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1288.5654
Zero-point vibrational energy (Hartree): 0.134405
Internal energy at 0 K (Hartree): -455.147652
Internal energy at 298.15 K (Hartree): -455.137981
Enthalpy at 298.15 K (Hartree): -455.137037
Free energy at 298.15 K (Hartree): -455.183964
Heat capacity at 298.15 K (cal/mol K): 33.044
Atomization energy at 0 K (kcal/mol): -1640.765352552
Atomization energy at 298.15 K (kcal/mol): -1649.805247206
Atomization enthalpy at 298.15 K (kcal/mol): -1659.288163214
Atomization free energy at 298.15 K (kcal/mol): -1526.795285445