Molecule SMILES: C(C=O)C(=O)CNC=O
Rotational constants A, B, C (GHz): 4.44317, 0.64557, 0.59282
Dipole moment mu (Debye): 2.3041
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1776.2005
Zero-point vibrational energy (Hartree): 0.120978
Internal energy at 0 K (Hartree): -475.070651
Internal energy at 298.15 K (Hartree): -475.060876
Enthalpy at 298.15 K (Hartree): -475.059932
Free energy at 298.15 K (Hartree): -475.108174
Heat capacity at 298.15 K (cal/mol K): 32.406
Atomization energy at 0 K (kcal/mol): -1604.7174705381
Atomization energy at 298.15 K (kcal/mol): -1612.803551512
Atomization enthalpy at 298.15 K (kcal/mol): -1621.693471515
Atomization free energy at 298.15 K (kcal/mol): -1498.244880963