Molecule SMILES: C1C2OCC11OCOC21
Rotational constants A, B, C (GHz): 3.52627, 1.71854, 1.48685
Dipole moment mu (Debye): 0.8247
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 899.4984
Zero-point vibrational energy (Hartree): 0.138277
Internal energy at 0 K (Hartree): -458.911515
Internal energy at 298.15 K (Hartree): -458.904994
Enthalpy at 298.15 K (Hartree): -458.904049
Free energy at 298.15 K (Hartree): -458.942678
Heat capacity at 298.15 K (cal/mol K): 26.323
Atomization energy at 0 K (kcal/mol): -1653.4623696581
Atomization energy at 298.15 K (kcal/mol): -1664.479545171
Atomization enthalpy at 298.15 K (kcal/mol): -1673.96183367
Atomization free energy at 298.15 K (kcal/mol): -1536.6214488761