Molecule SMILES: NC(=O)NC(CO)C=O
Rotational constants A, B, C (GHz): 2.24393, 1.13814, 0.91698
Dipole moment mu (Debye): 1.6858
Isotropic polarizability alpha (Bohr^3): 66.06
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1304.37
Zero-point vibrational energy (Hartree): 0.134739
Internal energy at 0 K (Hartree): -492.325214
Internal energy at 298.15 K (Hartree): -492.315478
Enthalpy at 298.15 K (Hartree): -492.314534
Free energy at 298.15 K (Hartree): -492.360497
Heat capacity at 298.15 K (cal/mol K): 34.581
Atomization energy at 0 K (kcal/mol): -1615.511252847
Atomization energy at 298.15 K (kcal/mol): -1624.509731907
Atomization enthalpy at 298.15 K (kcal/mol): -1633.992647915
Atomization free energy at 298.15 K (kcal/mol): -1500.639455307