Molecule SMILES: OCC1CC2OCC2O1
Rotational constants A, B, C (GHz): 2.76204, 1.40102, 1.28796
Dipole moment mu (Debye): 2.5087
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1067.2894
Zero-point vibrational energy (Hartree): 0.160794
Internal energy at 0 K (Hartree): -460.143917
Internal energy at 298.15 K (Hartree): -460.136038
Enthalpy at 298.15 K (Hartree): -460.135094
Free energy at 298.15 K (Hartree): -460.176559
Heat capacity at 298.15 K (cal/mol K): 30.376
Atomization energy at 0 K (kcal/mol): -1798.9540963621
Atomization energy at 298.15 K (kcal/mol): -1810.896220141
Atomization enthalpy at 298.15 K (kcal/mol): -1821.565128159
Atomization free energy at 298.15 K (kcal/mol): -1669.6702996191