Molecule SMILES: CC1=CC2C(O)C2C1
Rotational constants A, B, C (GHz): 3.68527, 1.67866, 1.63205
Dipole moment mu (Debye): 1.744
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 898.6199
Zero-point vibrational energy (Hartree): 0.154321
Internal energy at 0 K (Hartree): -347.803892
Internal energy at 298.15 K (Hartree): -347.796412
Enthalpy at 298.15 K (Hartree): -347.795468
Free energy at 298.15 K (Hartree): -347.835193
Heat capacity at 298.15 K (cal/mol K): 29.368
Atomization energy at 0 K (kcal/mol): -1762.7851051111
Atomization energy at 298.15 K (kcal/mol): -1774.089679746
Atomization enthalpy at 298.15 K (kcal/mol): -1784.166219268
Atomization free energy at 298.15 K (kcal/mol): -1642.2989845481