Molecule SMILES: CC1(O)C=CC2CC1O2
Rotational constants A, B, C (GHz): 2.71924, 1.6196, 1.56161
Dipole moment mu (Debye): 1.5863
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 974.4273
Zero-point vibrational energy (Hartree): 0.159403
Internal energy at 0 K (Hartree): -423.009042
Internal energy at 298.15 K (Hartree): -423.001095
Enthalpy at 298.15 K (Hartree): -423.000151
Free energy at 298.15 K (Hartree): -423.040812
Heat capacity at 298.15 K (cal/mol K): 32.167
Atomization energy at 0 K (kcal/mol): -1850.9946727501
Atomization energy at 298.15 K (kcal/mol): -1862.8947534261
Atomization enthalpy at 298.15 K (kcal/mol): -1873.563661444
Atomization free energy at 298.15 K (kcal/mol): -1721.419711831