Molecule SMILES: OC1C=CC(O)C1=O
Rotational constants A, B, C (GHz): 3.47806, 1.9961, 1.3656
Dipole moment mu (Debye): 1.4688
Isotropic polarizability alpha (Bohr^3): 58.4
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 854.4587
Zero-point vibrational energy (Hartree): 0.106014
Internal energy at 0 K (Hartree): -419.687847
Internal energy at 298.15 K (Hartree): -419.680281
Enthalpy at 298.15 K (Hartree): -419.679336
Free energy at 298.15 K (Hartree): -419.719713
Heat capacity at 298.15 K (cal/mol K): 27.652
Atomization energy at 0 K (kcal/mol): -1417.299357508
Atomization energy at 298.15 K (kcal/mol): -1424.9945003751
Atomization enthalpy at 298.15 K (kcal/mol): -1432.698428368
Atomization free energy at 298.15 K (kcal/mol): -1323.39765573