Molecule SMILES: CC1C2CC(C=C2)C1O
Rotational constants A, B, C (GHz): 2.30883, 1.86596, 1.53803
Dipole moment mu (Debye): 1.4864
Isotropic polarizability alpha (Bohr^3): 81.0
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 992.3023
Zero-point vibrational energy (Hartree): 0.185235
Internal energy at 0 K (Hartree): -387.099995
Internal energy at 298.15 K (Hartree): -387.092265
Enthalpy at 298.15 K (Hartree): -387.091321
Free energy at 298.15 K (Hartree): -387.131603
Heat capacity at 298.15 K (cal/mol K): 32.208
Atomization energy at 0 K (kcal/mol): -2044.401731676
Atomization energy at 298.15 K (kcal/mol): -2058.2157148021
Atomization enthalpy at 298.15 K (kcal/mol): -2070.07061483
Atomization free energy at 298.15 K (kcal/mol): -1901.6101761991