Molecule SMILES: OC(CCNC=O)C=O
Rotational constants A, B, C (GHz): 4.0416, 0.67346, 0.61388
Dipole moment mu (Debye): 2.2024
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1745.3648
Zero-point vibrational energy (Hartree): 0.145557
Internal energy at 0 K (Hartree): -476.254537
Internal energy at 298.15 K (Hartree): -476.244527
Enthalpy at 298.15 K (Hartree): -476.243583
Free energy at 298.15 K (Hartree): -476.29102
Heat capacity at 298.15 K (cal/mol K): 34.441
Atomization energy at 0 K (kcal/mol): -1719.7649705981
Atomization energy at 298.15 K (kcal/mol): -1729.4806924451
Atomization enthalpy at 298.15 K (kcal/mol): -1739.5566044581
Atomization free energy at 298.15 K (kcal/mol): -1599.2688098911