Molecule SMILES: CC1(O)C=CC(=O)C1O
Rotational constants A, B, C (GHz): 2.50748, 1.57102, 1.20954
Dipole moment mu (Debye): 2.161
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1050.1338
Zero-point vibrational energy (Hartree): 0.134319
Internal energy at 0 K (Hartree): -458.992347
Internal energy at 298.15 K (Hartree): -458.983645
Enthalpy at 298.15 K (Hartree): -458.982701
Free energy at 298.15 K (Hartree): -459.025245
Heat capacity at 298.15 K (cal/mol K): 33.293
Atomization energy at 0 K (kcal/mol): -1704.1851771461
Atomization energy at 298.15 K (kcal/mol): -1713.8337555301
Atomization enthalpy at 298.15 K (kcal/mol): -1723.316671538
Atomization free energy at 298.15 K (kcal/mol): -1588.432984479