Molecule SMILES: C1C2OCC3OCCC123
Rotational constants A, B, C (GHz): 2.74757, 1.84736, 1.38186
Dipole moment mu (Debye): 1.958
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 973.8817
Zero-point vibrational energy (Hartree): 0.161663
Internal energy at 0 K (Hartree): -423.015242
Internal energy at 298.15 K (Hartree): -423.007983
Enthalpy at 298.15 K (Hartree): -423.007038
Free energy at 298.15 K (Hartree): -423.047032
Heat capacity at 298.15 K (cal/mol K): 28.742
Atomization energy at 0 K (kcal/mol): -1854.8852285501
Atomization energy at 298.15 K (kcal/mol): -1867.2170354181
Atomization enthalpy at 298.15 K (kcal/mol): -1877.8853159271
Atomization free energy at 298.15 K (kcal/mol): -1725.322817811