Molecule SMILES: NC(=O)C(O)CNC=O
Rotational constants A, B, C (GHz): 2.64021, 1.17742, 0.85904
Dipole moment mu (Debye): 3.8216
Isotropic polarizability alpha (Bohr^3): 65.92
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1285.1855
Zero-point vibrational energy (Hartree): 0.136127
Internal energy at 0 K (Hartree): -492.344177
Internal energy at 298.15 K (Hartree): -492.334971
Enthalpy at 298.15 K (Hartree): -492.334027
Free energy at 298.15 K (Hartree): -492.37876
Heat capacity at 298.15 K (cal/mol K): 33.551
Atomization energy at 0 K (kcal/mol): -1627.4107060141
Atomization energy at 298.15 K (kcal/mol): -1636.741764844
Atomization enthalpy at 298.15 K (kcal/mol): -1646.224680852
Atomization free energy at 298.15 K (kcal/mol): -1512.099652174