Molecule SMILES: CC12CC=CC(O1)C=C2
Rotational constants A, B, C (GHz): 2.69352, 1.927, 1.53722
Dipole moment mu (Debye): 1.4628
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 945.9298
Zero-point vibrational energy (Hartree): 0.160531
Internal energy at 0 K (Hartree): -385.901181
Internal energy at 298.15 K (Hartree): -385.893908
Enthalpy at 298.15 K (Hartree): -385.892964
Free energy at 298.15 K (Hartree): -385.932166
Heat capacity at 298.15 K (cal/mol K): 30.498
Atomization energy at 0 K (kcal/mol): -1919.9867772641
Atomization energy at 298.15 K (kcal/mol): -1932.3104265151
Atomization enthalpy at 298.15 K (kcal/mol): -1942.979334533
Atomization free energy at 298.15 K (kcal/mol): -1790.1752454521