Molecule SMILES: C(=O)NC(=O)NC=O
Rotational constants A, B, C (GHz): 6.94377, 1.07627, 0.94012
Dipole moment mu (Debye): 7.7406
Isotropic polarizability alpha (Bohr^3): 55.73
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1121.8489
Zero-point vibrational energy (Hartree): 0.082523
Internal energy at 0 K (Hartree): -451.861785
Internal energy at 298.15 K (Hartree): -451.853661
Enthalpy at 298.15 K (Hartree): -451.852717
Free energy at 298.15 K (Hartree): -451.895625
Heat capacity at 298.15 K (cal/mol K): 26.643
Atomization energy at 0 K (kcal/mol): -1229.238675262
Atomization energy at 298.15 K (kcal/mol): -1234.805307601
Atomization enthalpy at 298.15 K (kcal/mol): -1241.323871093
Atomization free energy at 298.15 K (kcal/mol): -1149.330424184