Molecule SMILES: CC12CC(C1)C=CC2O
Rotational constants A, B, C (GHz): 2.26096, 1.96878, 1.33459
Dipole moment mu (Debye): 1.5603
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1033.9457
Zero-point vibrational energy (Hartree): 0.183921
Internal energy at 0 K (Hartree): -387.090634
Internal energy at 298.15 K (Hartree): -387.082551
Enthalpy at 298.15 K (Hartree): -387.081606
Free energy at 298.15 K (Hartree): -387.122447
Heat capacity at 298.15 K (cal/mol K): 33.396
Atomization energy at 0 K (kcal/mol): -2038.5276199271
Atomization energy at 298.15 K (kcal/mol): -2052.1200923761
Atomization enthalpy at 298.15 K (kcal/mol): -2063.974364895
Atomization free energy at 298.15 K (kcal/mol): -1895.8647037951