Molecule SMILES: OC12CC1OCCC2
Rotational constants A, B, C (GHz): 3.30733, 2.01593, 1.58243
Dipole moment mu (Debye): 2.0959
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 860.9429
Zero-point vibrational energy (Hartree): 0.154704
Internal energy at 0 K (Hartree): -384.926091
Internal energy at 298.15 K (Hartree): -384.91883
Enthalpy at 298.15 K (Hartree): -384.917886
Free energy at 298.15 K (Hartree): -384.957128
Heat capacity at 298.15 K (cal/mol K): 28.944
Atomization energy at 0 K (kcal/mol): -1702.790224639
Atomization energy at 298.15 K (kcal/mol): -1714.2315962361
Atomization enthalpy at 298.15 K (kcal/mol): -1724.308135758
Atomization free energy at 298.15 K (kcal/mol): -1581.8824180281