Molecule SMILES: OC(C=O)C(=O)NC=O
Rotational constants A, B, C (GHz): 3.56418, 0.93139, 0.83557
Dipole moment mu (Debye): 3.489
Isotropic polarizability alpha (Bohr^3): 62.1
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1327.2653
Zero-point vibrational energy (Hartree): 0.098649
Internal energy at 0 K (Hartree): -511.011907
Internal energy at 298.15 K (Hartree): -511.003058
Enthalpy at 298.15 K (Hartree): -511.002114
Free energy at 298.15 K (Hartree): -511.046546
Heat capacity at 298.15 K (cal/mol K): 30.392
Atomization energy at 0 K (kcal/mol): -1431.5218489931
Atomization energy at 298.15 K (kcal/mol): -1438.411270304
Atomization enthalpy at 298.15 K (kcal/mol): -1446.115198297
Atomization free energy at 298.15 K (kcal/mol): -1336.354461562