Molecule SMILES: OCC1C2OCCOC12
Rotational constants A, B, C (GHz): 2.57659, 1.45827, 1.30308
Dipole moment mu (Debye): 2.6901
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1065.5671
Zero-point vibrational energy (Hartree): 0.160635
Internal energy at 0 K (Hartree): -460.12072
Internal energy at 298.15 K (Hartree): -460.112558
Enthalpy at 298.15 K (Hartree): -460.111614
Free energy at 298.15 K (Hartree): -460.153861
Heat capacity at 298.15 K (cal/mol K): 31.026
Atomization energy at 0 K (kcal/mol): -1784.3977700891
Atomization energy at 298.15 K (kcal/mol): -1796.162308821
Atomization enthalpy at 298.15 K (kcal/mol): -1806.831216839
Atomization free energy at 298.15 K (kcal/mol): -1655.4271003371