Molecule SMILES: CC1=CC2C(O)C2CC1
Rotational constants A, B, C (GHz): 2.71882, 1.34296, 1.17127
Dipole moment mu (Debye): 1.8055
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1172.172
Zero-point vibrational energy (Hartree): 0.183743
Internal energy at 0 K (Hartree): -387.095032
Internal energy at 298.15 K (Hartree): -387.08649
Enthalpy at 298.15 K (Hartree): -387.085546
Free energy at 298.15 K (Hartree): -387.127862
Heat capacity at 298.15 K (cal/mol K): 33.811
Atomization energy at 0 K (kcal/mol): -2041.2874045091
Atomization energy at 298.15 K (kcal/mol): -2054.5918503271
Atomization enthalpy at 298.15 K (kcal/mol): -2066.446750355
Atomization free energy at 298.15 K (kcal/mol): -1899.2626650301