Molecule SMILES: C1OC11CCC2OC2C1
Rotational constants A, B, C (GHz): 3.30232, 1.42464, 1.19783
Dipole moment mu (Debye): 0.6621
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3511
Electronic spatial extent r2 (Bohr^2): 1068.4248
Zero-point vibrational energy (Hartree): 0.160716
Internal energy at 0 K (Hartree): -423.006974
Internal energy at 298.15 K (Hartree): -422.999523
Enthalpy at 298.15 K (Hartree): -422.998579
Free energy at 298.15 K (Hartree): -423.038813
Heat capacity at 298.15 K (cal/mol K): 29.846
Atomization energy at 0 K (kcal/mol): -1849.6969841381
Atomization energy at 298.15 K (kcal/mol): -1861.908309278
Atomization enthalpy at 298.15 K (kcal/mol): -1872.577217296
Atomization free energy at 298.15 K (kcal/mol): -1720.1653213401