Molecule SMILES: OC12CCC(C1)C1OC21
Rotational constants A, B, C (GHz): 2.32422, 2.15444, 1.51086
Dipole moment mu (Debye): 2.9475
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 930.1724
Zero-point vibrational energy (Hartree): 0.161686
Internal energy at 0 K (Hartree): -423.019469
Internal energy at 298.15 K (Hartree): -423.01249
Enthalpy at 298.15 K (Hartree): -423.011546
Free energy at 298.15 K (Hartree): -423.050268
Heat capacity at 298.15 K (cal/mol K): 29.637
Atomization energy at 0 K (kcal/mol): -1857.5377090931
Atomization energy at 298.15 K (kcal/mol): -1870.0452184811
Atomization enthalpy at 298.15 K (kcal/mol): -1880.714126499
Atomization free energy at 298.15 K (kcal/mol): -1727.353436935