Molecule SMILES: C1C2OC3CCC3OC12
Rotational constants A, B, C (GHz): 2.71221, 1.78347, 1.46474
Dipole moment mu (Debye): 0.5262
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 966.9734
Zero-point vibrational energy (Hartree): 0.160411
Internal energy at 0 K (Hartree): -422.976465
Internal energy at 298.15 K (Hartree): -422.968915
Enthalpy at 298.15 K (Hartree): -422.967971
Free energy at 298.15 K (Hartree): -423.009905
Heat capacity at 298.15 K (cal/mol K): 29.583
Atomization energy at 0 K (kcal/mol): -1830.5523120571
Atomization energy at 298.15 K (kcal/mol): -1842.7015138061
Atomization enthalpy at 298.15 K (kcal/mol): -1853.370421824
Atomization free energy at 298.15 K (kcal/mol): -1702.0252911681