Molecule SMILES: OCC12OCC1CC2O
Rotational constants A, B, C (GHz): 2.25773, 1.59658, 1.29575
Dipole moment mu (Debye): 3.3645
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1067.0965
Zero-point vibrational energy (Hartree): 0.159146
Internal energy at 0 K (Hartree): -460.120649
Internal energy at 298.15 K (Hartree): -460.112086
Enthalpy at 298.15 K (Hartree): -460.111142
Free energy at 298.15 K (Hartree): -460.154217
Heat capacity at 298.15 K (cal/mol K): 32.553
Atomization energy at 0 K (kcal/mol): -1784.3532169501
Atomization energy at 298.15 K (kcal/mol): -1795.866124573
Atomization enthalpy at 298.15 K (kcal/mol): -1806.535032591
Atomization free energy at 298.15 K (kcal/mol): -1655.6504935411