Molecule SMILES: CC1OCC2(COC2)O1
Rotational constants A, B, C (GHz): 3.9167, 1.13537, 1.06241
Dipole moment mu (Debye): 1.3826
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1194.1011
Zero-point vibrational energy (Hartree): 0.158747
Internal energy at 0 K (Hartree): -460.144334
Internal energy at 298.15 K (Hartree): -460.135841
Enthalpy at 298.15 K (Hartree): -460.134897
Free energy at 298.15 K (Hartree): -460.178609
Heat capacity at 298.15 K (cal/mol K): 31.142
Atomization energy at 0 K (kcal/mol): -1799.2157676151
Atomization energy at 298.15 K (kcal/mol): -1810.7726008681
Atomization enthalpy at 298.15 K (kcal/mol): -1821.441508886
Atomization free energy at 298.15 K (kcal/mol): -1670.956693069