Molecule SMILES: C1CC23OCC12C1OC31
Rotational constants A, B, C (GHz): 2.73061, 2.06385, 1.74647
Dipole moment mu (Debye): 1.2715
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 851.4367
Zero-point vibrational energy (Hartree): 0.136517
Internal energy at 0 K (Hartree): -421.712986
Internal energy at 298.15 K (Hartree): -421.706369
Enthalpy at 298.15 K (Hartree): -421.705425
Free energy at 298.15 K (Hartree): -421.743579
Heat capacity at 298.15 K (cal/mol K): 27.35
Atomization energy at 0 K (kcal/mol): -1665.5594881601
Atomization energy at 298.15 K (kcal/mol): -1676.517050318
Atomization enthalpy at 298.15 K (kcal/mol): -1685.999966326
Atomization free energy at 298.15 K (kcal/mol): -1548.61691092