Molecule SMILES: OC12COC1C21COC1
Rotational constants A, B, C (GHz): 2.85343, 1.46779, 1.17664
Dipole moment mu (Debye): 1.7089
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1059.0981
Zero-point vibrational energy (Hartree): 0.134917
Internal energy at 0 K (Hartree): -458.872796
Internal energy at 298.15 K (Hartree): -458.86476
Enthalpy at 298.15 K (Hartree): -458.863816
Free energy at 298.15 K (Hartree): -458.905544
Heat capacity at 298.15 K (cal/mol K): 30.056
Atomization energy at 0 K (kcal/mol): -1629.1658486871
Atomization energy at 298.15 K (kcal/mol): -1639.232348065
Atomization enthalpy at 298.15 K (kcal/mol): -1648.715264073
Atomization free energy at 298.15 K (kcal/mol): -1513.31952967