Molecule SMILES: OC1CC11OCC2CC12
Rotational constants A, B, C (GHz): 3.23726, 1.33009, 1.24638
Dipole moment mu (Debye): 2.949
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1085.9776
Zero-point vibrational energy (Hartree): 0.159684
Internal energy at 0 K (Hartree): -422.994024
Internal energy at 298.15 K (Hartree): -422.986114
Enthalpy at 298.15 K (Hartree): -422.98517
Free energy at 298.15 K (Hartree): -423.026223
Heat capacity at 298.15 K (cal/mol K): 31.522
Atomization energy at 0 K (kcal/mol): -1841.5707425881
Atomization energy at 298.15 K (kcal/mol): -1853.4940410971
Atomization enthalpy at 298.15 K (kcal/mol): -1864.162949115
Atomization free energy at 298.15 K (kcal/mol): -1712.26498303