Molecule SMILES: OCC1CC2OCOC12
Rotational constants A, B, C (GHz): 3.25648, 1.20272, 1.07932
Dipole moment mu (Debye): 1.0779
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1164.8825
Zero-point vibrational energy (Hartree): 0.160299
Internal energy at 0 K (Hartree): -460.140325
Internal energy at 298.15 K (Hartree): -460.13212
Enthalpy at 298.15 K (Hartree): -460.131176
Free energy at 298.15 K (Hartree): -460.173659
Heat capacity at 298.15 K (cal/mol K): 30.743
Atomization energy at 0 K (kcal/mol): -1796.7000840341
Atomization energy at 298.15 K (kcal/mol): -1808.437639879
Atomization enthalpy at 298.15 K (kcal/mol): -1819.106547897
Atomization free energy at 298.15 K (kcal/mol): -1667.850523519