Molecule SMILES: OCC12OCC1C1CC21
Rotational constants A, B, C (GHz): 2.5901, 1.65767, 1.30677
Dipole moment mu (Debye): 1.3655
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1033.9909
Zero-point vibrational energy (Hartree): 0.159306
Internal energy at 0 K (Hartree): -422.956013
Internal energy at 298.15 K (Hartree): -422.948028
Enthalpy at 298.15 K (Hartree): -422.947084
Free energy at 298.15 K (Hartree): -422.988426
Heat capacity at 298.15 K (cal/mol K): 31.33
Atomization energy at 0 K (kcal/mol): -1817.718497989
Atomization energy at 298.15 K (kcal/mol): -1829.594733323
Atomization enthalpy at 298.15 K (kcal/mol): -1840.263641341
Atomization free energy at 298.15 K (kcal/mol): -1688.547025357