Molecule SMILES: CC1C=CC2CC1(O)C2
Rotational constants A, B, C (GHz): 2.27051, 1.96888, 1.33491
Dipole moment mu (Debye): 1.2173
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1033.978
Zero-point vibrational energy (Hartree): 0.183704
Internal energy at 0 K (Hartree): -387.09299
Internal energy at 298.15 K (Hartree): -387.084912
Enthalpy at 298.15 K (Hartree): -387.083968
Free energy at 298.15 K (Hartree): -387.124758
Heat capacity at 298.15 K (cal/mol K): 33.496
Atomization energy at 0 K (kcal/mol): -2040.0060311311
Atomization energy at 298.15 K (kcal/mol): -2053.6016411251
Atomization enthalpy at 298.15 K (kcal/mol): -2065.456541153
Atomization free energy at 298.15 K (kcal/mol): -1897.3148770941