Molecule SMILES: OC1C2OCC11OCC21
Rotational constants A, B, C (GHz): 2.87893, 1.73443, 1.56636
Dipole moment mu (Debye): 1.8961
Isotropic polarizability alpha (Bohr^3): 66.72
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 907.8522
Zero-point vibrational energy (Hartree): 0.13761
Internal energy at 0 K (Hartree): -458.866524
Internal energy at 298.15 K (Hartree): -458.85987
Enthalpy at 298.15 K (Hartree): -458.858926
Free energy at 298.15 K (Hartree): -458.897125
Heat capacity at 298.15 K (cal/mol K): 27.925
Atomization energy at 0 K (kcal/mol): -1625.2301122391
Atomization energy at 298.15 K (kcal/mol): -1636.163829055
Atomization enthalpy at 298.15 K (kcal/mol): -1645.646745063
Atomization free energy at 298.15 K (kcal/mol): -1508.036531399