Molecule SMILES: CC1CC11CC2CC1O2
Rotational constants A, B, C (GHz): 3.40137, 1.3002, 1.2166
Dipole moment mu (Debye): 1.5512
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1134.9986
Zero-point vibrational energy (Hartree): 0.183847
Internal energy at 0 K (Hartree): -387.057782
Internal energy at 298.15 K (Hartree): -387.049942
Enthalpy at 298.15 K (Hartree): -387.048998
Free energy at 298.15 K (Hartree): -387.089849
Heat capacity at 298.15 K (cal/mol K): 31.831
Atomization energy at 0 K (kcal/mol): -2017.912694259
Atomization energy at 298.15 K (kcal/mol): -2031.6576513951
Atomization enthalpy at 298.15 K (kcal/mol): -2043.512551423
Atomization free energy at 298.15 K (kcal/mol): -1875.4091654131