Molecule SMILES: CC1CC2CC1(O)CO2
Rotational constants A, B, C (GHz): 2.40555, 1.81275, 1.35444
Dipole moment mu (Debye): 1.0328
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1031.0113
Zero-point vibrational energy (Hartree): 0.184087
Internal energy at 0 K (Hartree): -424.240197
Internal energy at 298.15 K (Hartree): -424.23211
Enthalpy at 298.15 K (Hartree): -424.231166
Free energy at 298.15 K (Hartree): -424.272138
Heat capacity at 298.15 K (cal/mol K): 33.023
Atomization energy at 0 K (kcal/mol): -1995.7038957311
Atomization energy at 298.15 K (kcal/mol): -2009.2932306351
Atomization enthalpy at 298.15 K (kcal/mol): -2021.148130663
Atomization free energy at 298.15 K (kcal/mol): -1852.8652770791