Molecule SMILES: CC12C=CC(O)C1C2O
Rotational constants A, B, C (GHz): 2.63174, 1.56434, 1.31678
Dipole moment mu (Debye): 2.4353
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1050.3841
Zero-point vibrational energy (Hartree): 0.159176
Internal energy at 0 K (Hartree): -423.014271
Internal energy at 298.15 K (Hartree): -423.005851
Enthalpy at 298.15 K (Hartree): -423.004906
Free energy at 298.15 K (Hartree): -423.046528
Heat capacity at 298.15 K (cal/mol K): 33.522
Atomization energy at 0 K (kcal/mol): -1854.2759173111
Atomization energy at 298.15 K (kcal/mol): -1865.8791862301
Atomization enthalpy at 298.15 K (kcal/mol): -1876.547466739
Atomization free energy at 298.15 K (kcal/mol): -1725.0065532751