Molecule SMILES: C1OC11CC2OCC1O2
Rotational constants A, B, C (GHz): 3.38245, 1.5404, 1.44816
Dipole moment mu (Debye): 1.9038
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 944.4476
Zero-point vibrational energy (Hartree): 0.137732
Internal energy at 0 K (Hartree): -458.942395
Internal energy at 298.15 K (Hartree): -458.935691
Enthalpy at 298.15 K (Hartree): -458.934747
Free energy at 298.15 K (Hartree): -458.973464
Heat capacity at 298.15 K (cal/mol K): 27.019
Atomization energy at 0 K (kcal/mol): -1672.8398475781
Atomization energy at 298.15 K (kcal/mol): -1683.7421889441
Atomization enthalpy at 298.15 K (kcal/mol): -1693.2251049521
Atomization free energy at 298.15 K (kcal/mol): -1555.93994095