Molecule SMILES: OCC1OCC11CC1
Rotational constants A, B, C (GHz): 3.806, 1.49848, 1.22984
Dipole moment mu (Debye): 2.6719
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1013.3623
Zero-point vibrational energy (Hartree): 0.153676
Internal energy at 0 K (Hartree): -384.897166
Internal energy at 298.15 K (Hartree): -384.889251
Enthalpy at 298.15 K (Hartree): -384.888307
Free energy at 298.15 K (Hartree): -384.929701
Heat capacity at 298.15 K (cal/mol K): 29.521
Atomization energy at 0 K (kcal/mol): -1684.6395268141
Atomization energy at 298.15 K (kcal/mol): -1695.670507525
Atomization enthalpy at 298.15 K (kcal/mol): -1705.747047047
Atomization free energy at 298.15 K (kcal/mol): -1564.6717286851