Molecule SMILES: C1C2OCC3OCC3C12
Rotational constants A, B, C (GHz): 2.75068, 1.82011, 1.3872
Dipole moment mu (Debye): 2.5558
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 973.3764
Zero-point vibrational energy (Hartree): 0.161902
Internal energy at 0 K (Hartree): -422.989613
Internal energy at 298.15 K (Hartree): -422.982576
Enthalpy at 298.15 K (Hartree): -422.981631
Free energy at 298.15 K (Hartree): -423.021203
Heat capacity at 298.15 K (cal/mol K): 28.414
Atomization energy at 0 K (kcal/mol): -1838.8028003891
Atomization energy at 298.15 K (kcal/mol): -1851.273914255
Atomization enthalpy at 298.15 K (kcal/mol): -1861.942194764
Atomization free energy at 298.15 K (kcal/mol): -1709.1148878501