Molecule SMILES: OC12CCOC1C1OC21
Rotational constants A, B, C (GHz): 2.2281, 2.1182, 1.56884
Dipole moment mu (Debye): 2.0543
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 907.3785
Zero-point vibrational energy (Hartree): 0.136241
Internal energy at 0 K (Hartree): -458.913441
Internal energy at 298.15 K (Hartree): -458.906154
Enthalpy at 298.15 K (Hartree): -458.90521
Free energy at 298.15 K (Hartree): -458.944876
Heat capacity at 298.15 K (cal/mol K): 29.048
Atomization energy at 0 K (kcal/mol): -1654.6709519921
Atomization energy at 298.15 K (kcal/mol): -1665.207455611
Atomization enthalpy at 298.15 K (kcal/mol): -1674.690371619
Atomization free energy at 298.15 K (kcal/mol): -1538.0007136581