Molecule SMILES: CC1C2CC1C(O)CO2
Rotational constants A, B, C (GHz): 2.39103, 1.60905, 1.28406
Dipole moment mu (Debye): 1.5404
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1089.2164
Zero-point vibrational energy (Hartree): 0.183776
Internal energy at 0 K (Hartree): -424.209453
Internal energy at 298.15 K (Hartree): -424.201094
Enthalpy at 298.15 K (Hartree): -424.20015
Free energy at 298.15 K (Hartree): -424.24189
Heat capacity at 298.15 K (cal/mol K): 33.221
Atomization energy at 0 K (kcal/mol): -1976.4117590351
Atomization energy at 298.15 K (kcal/mol): -1989.8304114911
Atomization enthalpy at 298.15 K (kcal/mol): -2001.6853115191
Atomization free energy at 298.15 K (kcal/mol): -1833.8843848471