Molecule SMILES: OCC12CCC(C1)OC2
Rotational constants A, B, C (GHz): 3.04406, 1.35385, 1.24679
Dipole moment mu (Debye): 2.6445
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1102.9221
Zero-point vibrational energy (Hartree): 0.184944
Internal energy at 0 K (Hartree): -424.235056
Internal energy at 298.15 K (Hartree): -424.227
Enthalpy at 298.15 K (Hartree): -424.226056
Free energy at 298.15 K (Hartree): -424.26744
Heat capacity at 298.15 K (cal/mol K): 32.08
Atomization energy at 0 K (kcal/mol): -1992.4778719621
Atomization energy at 298.15 K (kcal/mol): -2006.086659645
Atomization enthalpy at 298.15 K (kcal/mol): -2017.941559673
Atomization free energy at 298.15 K (kcal/mol): -1849.9172397971