Molecule SMILES: OC1CC(NC1=O)C=O
Rotational constants A, B, C (GHz): 2.87384, 1.26843, 1.03257
Dipole moment mu (Debye): 3.7142
Isotropic polarizability alpha (Bohr^3): 65.71
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1144.2389
Zero-point vibrational energy (Hartree): 0.124111
Internal energy at 0 K (Hartree): -475.070195
Internal energy at 298.15 K (Hartree): -475.061803
Enthalpy at 298.15 K (Hartree): -475.060858
Free energy at 298.15 K (Hartree): -475.103876
Heat capacity at 298.15 K (cal/mol K): 30.541
Atomization energy at 0 K (kcal/mol): -1604.4313264341
Atomization energy at 298.15 K (kcal/mol): -1613.3852523551
Atomization enthalpy at 298.15 K (kcal/mol): -1622.2745448491
Atomization free energy at 298.15 K (kcal/mol): -1495.5478472811