Molecule SMILES: C(CO)NC(=O)C(=O)N
Rotational constants A, B, C (GHz): 3.30097, 0.86576, 0.71019
Dipole moment mu (Debye): 1.7439
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1538.1765
Zero-point vibrational energy (Hartree): 0.135581
Internal energy at 0 K (Hartree): -492.347
Internal energy at 298.15 K (Hartree): -492.337086
Enthalpy at 298.15 K (Hartree): -492.336142
Free energy at 298.15 K (Hartree): -492.383117
Heat capacity at 298.15 K (cal/mol K): 34.631
Atomization energy at 0 K (kcal/mol): -1629.182163921
Atomization energy at 298.15 K (kcal/mol): -1638.068946379
Atomization enthalpy at 298.15 K (kcal/mol): -1647.551862387
Atomization free energy at 298.15 K (kcal/mol): -1514.8337088871