Molecule SMILES: OC1C=CC(C=O)C1O
Rotational constants A, B, C (GHz): 2.04243, 1.85189, 1.55158
Dipole moment mu (Debye): 3.1253
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 958.052
Zero-point vibrational energy (Hartree): 0.136297
Internal energy at 0 K (Hartree): -458.976333
Internal energy at 298.15 K (Hartree): -458.968276
Enthalpy at 298.15 K (Hartree): -458.967332
Free energy at 298.15 K (Hartree): -459.00879
Heat capacity at 298.15 K (cal/mol K): 30.814
Atomization energy at 0 K (kcal/mol): -1694.1362480201
Atomization energy at 298.15 K (kcal/mol): -1704.1895697091
Atomization enthalpy at 298.15 K (kcal/mol): -1713.6724857171
Atomization free energy at 298.15 K (kcal/mol): -1578.1073238841