Molecule SMILES: OC1C2OCCOC12
Rotational constants A, B, C (GHz): 3.11431, 2.23698, 1.92733
Dipole moment mu (Debye): 1.998
Isotropic polarizability alpha (Bohr^3): 59.74
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 766.21
Zero-point vibrational energy (Hartree): 0.131697
Internal energy at 0 K (Hartree): -420.831765
Internal energy at 298.15 K (Hartree): -420.82498
Enthalpy at 298.15 K (Hartree): -420.824036
Free energy at 298.15 K (Hartree): -420.862545
Heat capacity at 298.15 K (cal/mol K): 26.363
Atomization energy at 0 K (kcal/mol): -1507.2665778561
Atomization energy at 298.15 K (kcal/mol): -1517.22891074
Atomization enthalpy at 298.15 K (kcal/mol): -1526.119458252
Atomization free energy at 298.15 K (kcal/mol): -1399.312439532