Molecule SMILES: C1OC2CCOCC12
Rotational constants A, B, C (GHz): 3.49603, 2.12724, 1.57986
Dipole moment mu (Debye): 0.9167
Isotropic polarizability alpha (Bohr^3): 66.72
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 840.8595
Zero-point vibrational energy (Hartree): 0.156869
Internal energy at 0 K (Hartree): -384.923051
Internal energy at 298.15 K (Hartree): -384.91644
Enthalpy at 298.15 K (Hartree): -384.915496
Free energy at 298.15 K (Hartree): -384.953872
Heat capacity at 298.15 K (cal/mol K): 25.868
Atomization energy at 0 K (kcal/mol): -1700.882597279
Atomization energy at 298.15 K (kcal/mol): -1712.731849726
Atomization enthalpy at 298.15 K (kcal/mol): -1722.808389248
Atomization free energy at 298.15 K (kcal/mol): -1579.839248724