Molecule SMILES: OC(CNC=O)C=O
Rotational constants A, B, C (GHz): 5.58881, 0.95555, 0.85623
Dipole moment mu (Debye): 1.488
Isotropic polarizability alpha (Bohr^3): 60.34
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1257.836
Zero-point vibrational energy (Hartree): 0.117191
Internal energy at 0 K (Hartree): -436.965769
Internal energy at 298.15 K (Hartree): -436.957162
Enthalpy at 298.15 K (Hartree): -436.956218
Free energy at 298.15 K (Hartree): -437.000313
Heat capacity at 298.15 K (cal/mol K): 29.336
Atomization energy at 0 K (kcal/mol): -1442.7511225481
Atomization energy at 298.15 K (kcal/mol): -1450.680953781
Atomization enthalpy at 298.15 K (kcal/mol): -1458.978505288
Atomization free energy at 298.15 K (kcal/mol): -1343.536302067