Molecule SMILES: CC1CC(O)(CO)CO1
Rotational constants A, B, C (GHz): 3.08579, 1.05208, 1.01403
Dipole moment mu (Debye): 2.3087
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1301.0628
Zero-point vibrational energy (Hartree): 0.181698
Internal energy at 0 K (Hartree): -461.368488
Internal energy at 298.15 K (Hartree): -461.358913
Enthalpy at 298.15 K (Hartree): -461.357969
Free energy at 298.15 K (Hartree): -461.402928
Heat capacity at 298.15 K (cal/mol K): 36.266
Atomization energy at 0 K (kcal/mol): -1939.5318000871
Atomization energy at 298.15 K (kcal/mol): -1952.18677409
Atomization enthalpy at 298.15 K (kcal/mol): -1964.0416741181
Atomization free energy at 298.15 K (kcal/mol): -1798.005302754