Molecule SMILES: CC1C2CC1(O)C=CC2
Rotational constants A, B, C (GHz): 2.44999, 1.75824, 1.31971
Dipole moment mu (Debye): 1.2658
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1055.9374
Zero-point vibrational energy (Hartree): 0.18327
Internal energy at 0 K (Hartree): -387.091846
Internal energy at 298.15 K (Hartree): -387.083574
Enthalpy at 298.15 K (Hartree): -387.08263
Free energy at 298.15 K (Hartree): -387.123807
Heat capacity at 298.15 K (cal/mol K): 33.838
Atomization energy at 0 K (kcal/mol): -2039.288160835
Atomization energy at 298.15 K (kcal/mol): -2052.7620340831
Atomization enthalpy at 298.15 K (kcal/mol): -2064.616934111
Atomization free energy at 298.15 K (kcal/mol): -1896.7181160351