Molecule SMILES: C1CC23CC=CC2C1O3
Rotational constants A, B, C (GHz): 3.202, 1.69566, 1.61335
Dipole moment mu (Debye): 1.7221
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 926.2089
Zero-point vibrational energy (Hartree): 0.162188
Internal energy at 0 K (Hartree): -385.838555
Internal energy at 298.15 K (Hartree): -385.832082
Enthalpy at 298.15 K (Hartree): -385.831138
Free energy at 298.15 K (Hartree): -385.86891
Heat capacity at 298.15 K (cal/mol K): 28.043
Atomization energy at 0 K (kcal/mol): -1880.68839863
Atomization energy at 298.15 K (kcal/mol): -1893.5140550811
Atomization enthalpy at 298.15 K (kcal/mol): -1904.182963099
Atomization free energy at 298.15 K (kcal/mol): -1750.4815361481