Molecule SMILES: CC1(O)C(O)C11COC1
Rotational constants A, B, C (GHz): 2.22245, 1.42585, 1.18648
Dipole moment mu (Debye): 4.0435
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1138.5394
Zero-point vibrational energy (Hartree): 0.15655
Internal energy at 0 K (Hartree): -460.110131
Internal energy at 298.15 K (Hartree): -460.100581
Enthalpy at 298.15 K (Hartree): -460.099637
Free energy at 298.15 K (Hartree): -460.144133
Heat capacity at 298.15 K (cal/mol K): 35.331
Atomization energy at 0 K (kcal/mol): -1777.7530772881
Atomization energy at 298.15 K (kcal/mol): -1788.646633528
Atomization enthalpy at 298.15 K (kcal/mol): -1799.315541546
Atomization free energy at 298.15 K (kcal/mol): -1649.3226927851