Molecule SMILES: OC12CC(O)(C1)C1OC21
Rotational constants A, B, C (GHz): 2.66848, 1.78619, 1.34883
Dipole moment mu (Debye): 3.342
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 956.2028
Zero-point vibrational energy (Hartree): 0.135369
Internal energy at 0 K (Hartree): -458.906385
Internal energy at 298.15 K (Hartree): -458.898985
Enthalpy at 298.15 K (Hartree): -458.898041
Free energy at 298.15 K (Hartree): -458.937535
Heat capacity at 298.15 K (cal/mol K): 30.792
Atomization energy at 0 K (kcal/mol): -1650.2432484881
Atomization energy at 298.15 K (kcal/mol): -1660.70884359
Atomization enthalpy at 298.15 K (kcal/mol): -1670.191759598
Atomization free energy at 298.15 K (kcal/mol): -1533.3941700891