Molecule SMILES: NC(=O)C(NC=O)C=O
Rotational constants A, B, C (GHz): 2.0609, 1.53874, 0.93689
Dipole moment mu (Debye): 1.5948
Isotropic polarizability alpha (Bohr^3): 63.39
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1176.8848
Zero-point vibrational energy (Hartree): 0.111649
Internal energy at 0 K (Hartree): -491.150108
Internal energy at 298.15 K (Hartree): -491.141172
Enthalpy at 298.15 K (Hartree): -491.140227
Free energy at 298.15 K (Hartree): -491.184501
Heat capacity at 298.15 K (cal/mol K): 31.543
Atomization energy at 0 K (kcal/mol): -1505.973281807
Atomization energy at 298.15 K (kcal/mol): -1513.696662579
Atomization enthalpy at 298.15 K (kcal/mol): -1521.992959068
Atomization free energy at 298.15 K (kcal/mol): -1403.913963029