Molecule SMILES: C1OC2CC1OCCC2
Rotational constants A, B, C (GHz): 2.23746, 1.98599, 1.4582
Dipole moment mu (Debye): 1.509
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 997.3264
Zero-point vibrational energy (Hartree): 0.186246
Internal energy at 0 K (Hartree): -424.237865
Internal energy at 298.15 K (Hartree): -424.230447
Enthalpy at 298.15 K (Hartree): -424.229503
Free energy at 298.15 K (Hartree): -424.269607
Heat capacity at 298.15 K (cal/mol K): 30.188
Atomization energy at 0 K (kcal/mol): -1994.2405447431
Atomization energy at 298.15 K (kcal/mol): -2008.2496831681
Atomization enthalpy at 298.15 K (kcal/mol): -2020.1045831961
Atomization free energy at 298.15 K (kcal/mol): -1851.2770518