Molecule SMILES: CC1=CC2CC(CO2)C1
Rotational constants A, B, C (GHz): 2.94989, 1.47403, 1.30454
Dipole moment mu (Debye): 1.8626
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1087.3295
Zero-point vibrational energy (Hartree): 0.185482
Internal energy at 0 K (Hartree): -387.116852
Internal energy at 298.15 K (Hartree): -387.109177
Enthalpy at 298.15 K (Hartree): -387.108233
Free energy at 298.15 K (Hartree): -387.148705
Heat capacity at 298.15 K (cal/mol K): 31.127
Atomization energy at 0 K (kcal/mol): -2054.9796508891
Atomization energy at 298.15 K (kcal/mol): -2068.8281470101
Atomization enthalpy at 298.15 K (kcal/mol): -2080.683047038
Atomization free energy at 298.15 K (kcal/mol): -1912.3418351171