Molecule SMILES: CC1CCC2(O)C(O)C12
Rotational constants A, B, C (GHz): 2.39726, 1.43496, 1.26866
Dipole moment mu (Debye): 1.9923
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1128.9366
Zero-point vibrational energy (Hartree): 0.182349
Internal energy at 0 K (Hartree): -424.221017
Internal energy at 298.15 K (Hartree): -424.211879
Enthalpy at 298.15 K (Hartree): -424.210935
Free energy at 298.15 K (Hartree): -424.254067
Heat capacity at 298.15 K (cal/mol K): 35.786
Atomization energy at 0 K (kcal/mol): -1983.6682731111
Atomization energy at 298.15 K (kcal/mol): -1996.5980960561
Atomization enthalpy at 298.15 K (kcal/mol): -2008.4529960841
Atomization free energy at 298.15 K (kcal/mol): -1841.5255619401