Molecule SMILES: OCC1C2COC1OC2
Rotational constants A, B, C (GHz): 2.94625, 1.33774, 1.28584
Dipole moment mu (Debye): 1.9249
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1073.5409
Zero-point vibrational energy (Hartree): 0.161544
Internal energy at 0 K (Hartree): -460.157625
Internal energy at 298.15 K (Hartree): -460.149877
Enthalpy at 298.15 K (Hartree): -460.148933
Free energy at 298.15 K (Hartree): -460.190156
Heat capacity at 298.15 K (cal/mol K): 29.995
Atomization energy at 0 K (kcal/mol): -1807.5559897341
Atomization energy at 298.15 K (kcal/mol): -1819.5803171921
Atomization enthalpy at 298.15 K (kcal/mol): -1830.2492252101
Atomization free energy at 298.15 K (kcal/mol): -1678.2025394921