Molecule SMILES: CC12CC(O)C(C1)C=C2
Rotational constants A, B, C (GHz): 2.65551, 1.62205, 1.31248
Dipole moment mu (Debye): 1.4272
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1060.9068
Zero-point vibrational energy (Hartree): 0.184172
Internal energy at 0 K (Hartree): -387.103034
Internal energy at 298.15 K (Hartree): -387.095059
Enthalpy at 298.15 K (Hartree): -387.094115
Free energy at 298.15 K (Hartree): -387.134789
Heat capacity at 298.15 K (cal/mol K): 33.106
Atomization energy at 0 K (kcal/mol): -2046.308731527
Atomization energy at 298.15 K (kcal/mol): -2059.968974948
Atomization enthalpy at 298.15 K (kcal/mol): -2071.823874976
Atomization free energy at 298.15 K (kcal/mol): -1903.6094198731