Molecule SMILES: OC1C=CNC(=O)C1O
Rotational constants A, B, C (GHz): 2.07495, 1.95901, 1.1917
Dipole moment mu (Debye): 4.6741
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1020.8524
Zero-point vibrational energy (Hartree): 0.125253
Internal energy at 0 K (Hartree): -475.057612
Internal energy at 298.15 K (Hartree): -475.049429
Enthalpy at 298.15 K (Hartree): -475.048485
Free energy at 298.15 K (Hartree): -475.090314
Heat capacity at 298.15 K (cal/mol K): 31.218
Atomization energy at 0 K (kcal/mol): -1596.5353806871
Atomization energy at 298.15 K (kcal/mol): -1605.620455989
Atomization enthalpy at 298.15 K (kcal/mol): -1614.510375992
Atomization free energy at 298.15 K (kcal/mol): -1487.037570223