Molecule SMILES: C1C2OCC3OCOC123
Rotational constants A, B, C (GHz): 2.87669, 1.89065, 1.37063
Dipole moment mu (Debye): 0.249
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 932.944
Zero-point vibrational energy (Hartree): 0.13765
Internal energy at 0 K (Hartree): -458.936134
Internal energy at 298.15 K (Hartree): -458.92926
Enthalpy at 298.15 K (Hartree): -458.928316
Free energy at 298.15 K (Hartree): -458.967493
Heat capacity at 298.15 K (cal/mol K): 27.142
Atomization energy at 0 K (kcal/mol): -1668.9110137291
Atomization energy at 298.15 K (kcal/mol): -1679.706678565
Atomization enthalpy at 298.15 K (kcal/mol): -1689.189594573
Atomization free energy at 298.15 K (kcal/mol): -1552.1930847111