Molecule SMILES: C1C2OCC3OCC12O3
Rotational constants A, B, C (GHz): 2.58763, 2.26513, 1.59844
Dipole moment mu (Debye): 1.1908
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 863.5
Zero-point vibrational energy (Hartree): 0.138178
Internal energy at 0 K (Hartree): -458.922145
Internal energy at 298.15 K (Hartree): -458.915718
Enthalpy at 298.15 K (Hartree): -458.914773
Free energy at 298.15 K (Hartree): -458.952621
Heat capacity at 298.15 K (cal/mol K): 26.723
Atomization energy at 0 K (kcal/mol): -1660.1327903281
Atomization energy at 298.15 K (kcal/mol): -1671.2089516871
Atomization enthalpy at 298.15 K (kcal/mol): -1680.6912401861
Atomization free energy at 298.15 K (kcal/mol): -1542.8607708631