Molecule SMILES: CC1C2CCC1(O)CO2
Rotational constants A, B, C (GHz): 2.09742, 1.89791, 1.5345
Dipole moment mu (Debye): 1.6099
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1006.112
Zero-point vibrational energy (Hartree): 0.184145
Internal energy at 0 K (Hartree): -424.23909
Internal energy at 298.15 K (Hartree): -424.230881
Enthalpy at 298.15 K (Hartree): -424.229937
Free energy at 298.15 K (Hartree): -424.271117
Heat capacity at 298.15 K (cal/mol K): 33.174
Atomization energy at 0 K (kcal/mol): -1995.009243268
Atomization energy at 298.15 K (kcal/mol): -2008.5220220741
Atomization enthalpy at 298.15 K (kcal/mol): -2020.376922102
Atomization free energy at 298.15 K (kcal/mol): -1852.2245903901