Molecule SMILES: C1C2OC3CCOC1C23
Rotational constants A, B, C (GHz): 2.71542, 2.04486, 1.45305
Dipole moment mu (Debye): 2.0828
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 935.0794
Zero-point vibrational energy (Hartree): 0.162051
Internal energy at 0 K (Hartree): -422.994613
Internal energy at 298.15 K (Hartree): -422.987821
Enthalpy at 298.15 K (Hartree): -422.986877
Free energy at 298.15 K (Hartree): -423.025833
Heat capacity at 298.15 K (cal/mol K): 27.848
Atomization energy at 0 K (kcal/mol): -1841.9403453891
Atomization energy at 298.15 K (kcal/mol): -1854.5651989601
Atomization enthalpy at 298.15 K (kcal/mol): -1865.234106978
Atomization free energy at 298.15 K (kcal/mol): -1712.02025452