Molecule SMILES: CC12CC(O)(C=C1)C2O
Rotational constants A, B, C (GHz): 2.4903, 1.58494, 1.4188
Dipole moment mu (Debye): 2.7511
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1027.3102
Zero-point vibrational energy (Hartree): 0.158082
Internal energy at 0 K (Hartree): -422.995939
Internal energy at 298.15 K (Hartree): -422.987496
Enthalpy at 298.15 K (Hartree): -422.986552
Free energy at 298.15 K (Hartree): -423.028047
Heat capacity at 298.15 K (cal/mol K): 34.175
Atomization energy at 0 K (kcal/mol): -1842.7724223231
Atomization energy at 298.15 K (kcal/mol): -1854.3612585351
Atomization enthalpy at 298.15 K (kcal/mol): -1865.0301665531
Atomization free energy at 298.15 K (kcal/mol): -1713.409559446