Molecule SMILES: ON=C1CC(O)CC1=O
Rotational constants A, B, C (GHz): 3.33473, 1.13922, 0.87248
Dipole moment mu (Debye): 1.9791
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0692
HOMO-LUMO gap (Hartree): 0.1662
Electronic spatial extent r2 (Bohr^2): 1254.6747
Zero-point vibrational energy (Hartree): 0.123157
Internal energy at 0 K (Hartree): -474.999376
Internal energy at 298.15 K (Hartree): -474.990892
Enthalpy at 298.15 K (Hartree): -474.989948
Free energy at 298.15 K (Hartree): -475.032664
Heat capacity at 298.15 K (cal/mol K): 31.695
Atomization energy at 0 K (kcal/mol): -1559.991766563
Atomization energy at 298.15 K (kcal/mol): -1568.887961656
Atomization enthalpy at 298.15 K (kcal/mol): -1577.777881659
Atomization free energy at 298.15 K (kcal/mol): -1450.861676373