Molecule SMILES: CC12CC1(C)C(O)C=C2
Rotational constants A, B, C (GHz): 2.31908, 1.66599, 1.26444
Dipole moment mu (Debye): 1.6213
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1100.9284
Zero-point vibrational energy (Hartree): 0.181894
Internal energy at 0 K (Hartree): -387.095319
Internal energy at 298.15 K (Hartree): -387.086249
Enthalpy at 298.15 K (Hartree): -387.085305
Free energy at 298.15 K (Hartree): -387.128273
Heat capacity at 298.15 K (cal/mol K): 35.743
Atomization energy at 0 K (kcal/mol): -2041.4674995921
Atomization energy at 298.15 K (kcal/mol): -2054.4406206581
Atomization enthalpy at 298.15 K (kcal/mol): -2066.295520686
Atomization free energy at 298.15 K (kcal/mol): -1899.5205712291