Molecule SMILES: OC12COC1C1OC21
Rotational constants A, B, C (GHz): 3.23832, 2.54961, 1.93536
Dipole moment mu (Debye): 3.2598
Isotropic polarizability alpha (Bohr^3): 56
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 710.6304
Zero-point vibrational energy (Hartree): 0.106296
Internal energy at 0 K (Hartree): -419.58627
Internal energy at 298.15 K (Hartree): -419.579934
Enthalpy at 298.15 K (Hartree): -419.57899
Free energy at 298.15 K (Hartree): -419.616379
Heat capacity at 298.15 K (cal/mol K): 24.975
Atomization energy at 0 K (kcal/mol): -1353.5588758151
Atomization energy at 298.15 K (kcal/mol): -1362.025854752
Atomization enthalpy at 298.15 K (kcal/mol): -1369.730410254
Atomization free energy at 298.15 K (kcal/mol): -1258.554640724