Molecule SMILES: CNC(=O)NC(=O)CO
Rotational constants A, B, C (GHz): 4.0224, 0.82996, 0.694
Dipole moment mu (Debye): 0.542
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1565.9979
Zero-point vibrational energy (Hartree): 0.134979
Internal energy at 0 K (Hartree): -492.355041
Internal energy at 298.15 K (Hartree): -492.345014
Enthalpy at 298.15 K (Hartree): -492.344069
Free energy at 298.15 K (Hartree): -492.391502
Heat capacity at 298.15 K (cal/mol K): 34.065
Atomization energy at 0 K (kcal/mol): -1634.2279637901
Atomization energy at 298.15 K (kcal/mol): -1643.043837731
Atomization enthalpy at 298.15 K (kcal/mol): -1652.52612623
Atomization free energy at 298.15 K (kcal/mol): -1520.095371852