Molecule SMILES: OCC1OCC1O
Rotational constants A, B, C (GHz): 4.36438, 2.14307, 1.61533
Dipole moment mu (Debye): 3.698
Isotropic polarizability alpha (Bohr^3): 52.99
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 761.6842
Zero-point vibrational energy (Hartree): 0.124523
Internal energy at 0 K (Hartree): -382.754967
Internal energy at 298.15 K (Hartree): -382.747549
Enthalpy at 298.15 K (Hartree): -382.746605
Free energy at 298.15 K (Hartree): -382.786836
Heat capacity at 298.15 K (cal/mol K): 26.192
Atomization energy at 0 K (kcal/mol): -1362.9231926221
Atomization energy at 298.15 K (kcal/mol): -1371.599132056
Atomization enthalpy at 298.15 K (kcal/mol): -1379.897311072
Atomization free energy at 298.15 K (kcal/mol): -1264.779530004