Molecule SMILES: OCC1C2C3OCC1C23
Rotational constants A, B, C (GHz): 3.02303, 1.49774, 1.3333
Dipole moment mu (Debye): 0.7937
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1021.5458
Zero-point vibrational energy (Hartree): 0.161297
Internal energy at 0 K (Hartree): -422.984058
Internal energy at 298.15 K (Hartree): -422.976597
Enthalpy at 298.15 K (Hartree): -422.975653
Free energy at 298.15 K (Hartree): -423.015971
Heat capacity at 298.15 K (cal/mol K): 29.743
Atomization energy at 0 K (kcal/mol): -1835.3169878941
Atomization energy at 298.15 K (kcal/mol): -1847.5220379441
Atomization enthalpy at 298.15 K (kcal/mol): -1858.1909459621
Atomization free energy at 298.15 K (kcal/mol): -1705.831760762