Molecule SMILES: CC12CC(O)C1C=CC2
Rotational constants A, B, C (GHz): 2.32844, 1.70183, 1.23468
Dipole moment mu (Debye): 1.7027
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1095.6849
Zero-point vibrational energy (Hartree): 0.183293
Internal energy at 0 K (Hartree): -387.096649
Internal energy at 298.15 K (Hartree): -387.08832
Enthalpy at 298.15 K (Hartree): -387.087376
Free energy at 298.15 K (Hartree): -387.129156
Heat capacity at 298.15 K (cal/mol K): 33.552
Atomization energy at 0 K (kcal/mol): -2042.3020865621
Atomization energy at 298.15 K (kcal/mol): -2055.7401917971
Atomization enthalpy at 298.15 K (kcal/mol): -2067.595091825
Atomization free energy at 298.15 K (kcal/mol): -1900.0746616761