Molecule SMILES: CC1C2(C)CC1(O)C=C2
Rotational constants A, B, C (GHz): 2.36948, 1.75511, 1.27362
Dipole moment mu (Debye): 1.1063
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1079.6283
Zero-point vibrational energy (Hartree): 0.181131
Internal energy at 0 K (Hartree): -387.064053
Internal energy at 298.15 K (Hartree): -387.055105
Enthalpy at 298.15 K (Hartree): -387.054161
Free energy at 298.15 K (Hartree): -387.096641
Heat capacity at 298.15 K (cal/mol K): 35.926
Atomization energy at 0 K (kcal/mol): -2021.8478031981
Atomization energy at 298.15 K (kcal/mol): -2034.8974803621
Atomization enthalpy at 298.15 K (kcal/mol): -2046.75238039
Atomization free energy at 298.15 K (kcal/mol): -1879.671206541