Molecule SMILES: OC1C(CNC1=O)C=O
Rotational constants A, B, C (GHz): 3.01277, 1.25252, 0.94089
Dipole moment mu (Debye): 2.0426
Isotropic polarizability alpha (Bohr^3): 65.89
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1180.1187
Zero-point vibrational energy (Hartree): 0.124336
Internal energy at 0 K (Hartree): -475.071273
Internal energy at 298.15 K (Hartree): -475.062787
Enthalpy at 298.15 K (Hartree): -475.061843
Free energy at 298.15 K (Hartree): -475.105061
Heat capacity at 298.15 K (cal/mol K): 30.559
Atomization energy at 0 K (kcal/mol): -1605.1077811361
Atomization energy at 298.15 K (kcal/mol): -1614.0027212111
Atomization enthalpy at 298.15 K (kcal/mol): -1622.8926412141
Atomization free energy at 298.15 K (kcal/mol): -1496.291445446