Molecule SMILES: CC1C2CC1(O)CO2
Rotational constants A, B, C (GHz): 2.8476, 2.34663, 1.71722
Dipole moment mu (Debye): 1.3634
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 829.8584
Zero-point vibrational energy (Hartree): 0.154093
Internal energy at 0 K (Hartree): -384.914409
Internal energy at 298.15 K (Hartree): -384.90701
Enthalpy at 298.15 K (Hartree): -384.906066
Free energy at 298.15 K (Hartree): -384.945505
Heat capacity at 298.15 K (cal/mol K): 29.257
Atomization energy at 0 K (kcal/mol): -1695.459664501
Atomization energy at 298.15 K (kcal/mol): -1706.8144398561
Atomization enthalpy at 298.15 K (kcal/mol): -1716.890979378
Atomization free energy at 298.15 K (kcal/mol): -1574.5888809211