Molecule SMILES: OCC12COCCC1O2
Rotational constants A, B, C (GHz): 3.25461, 1.26906, 1.0586
Dipole moment mu (Debye): 2.5759
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1166.829
Zero-point vibrational energy (Hartree): 0.16014
Internal energy at 0 K (Hartree): -460.143029
Internal energy at 298.15 K (Hartree): -460.134774
Enthalpy at 298.15 K (Hartree): -460.13383
Free energy at 298.15 K (Hartree): -460.176067
Heat capacity at 298.15 K (cal/mol K): 31.547
Atomization energy at 0 K (kcal/mol): -1798.3968683701
Atomization energy at 298.15 K (kcal/mol): -1810.103048765
Atomization enthalpy at 298.15 K (kcal/mol): -1820.771956783
Atomization free energy at 298.15 K (kcal/mol): -1669.361565191