Molecule SMILES: OCC12OC1C1COC21
Rotational constants A, B, C (GHz): 3.42334, 1.35735, 1.18752
Dipole moment mu (Debye): 3.1088
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1064.5719
Zero-point vibrational energy (Hartree): 0.135592
Internal energy at 0 K (Hartree): -458.877677
Internal energy at 298.15 K (Hartree): -458.86999
Enthalpy at 298.15 K (Hartree): -458.869046
Free energy at 298.15 K (Hartree): -458.910258
Heat capacity at 298.15 K (cal/mol K): 29.327
Atomization energy at 0 K (kcal/mol): -1632.2287201161
Atomization energy at 298.15 K (kcal/mol): -1642.514220135
Atomization enthalpy at 298.15 K (kcal/mol): -1651.997136143
Atomization free energy at 298.15 K (kcal/mol): -1516.277607096