Molecule SMILES: OCC1OC2COC1C2
Rotational constants A, B, C (GHz): 3.16028, 1.35749, 1.29208
Dipole moment mu (Debye): 2.78
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1058.0121
Zero-point vibrational energy (Hartree): 0.161697
Internal energy at 0 K (Hartree): -460.156943
Internal energy at 298.15 K (Hartree): -460.1495
Enthalpy at 298.15 K (Hartree): -460.148556
Free energy at 298.15 K (Hartree): -460.188872
Heat capacity at 298.15 K (cal/mol K): 29.713
Atomization energy at 0 K (kcal/mol): -1807.1280285961
Atomization energy at 298.15 K (kcal/mol): -1819.343746299
Atomization enthalpy at 298.15 K (kcal/mol): -1830.012654317
Atomization free energy at 298.15 K (kcal/mol): -1677.396817936