Molecule SMILES: C1CCOCCCOC1
Rotational constants A, B, C (GHz): 1.86733, 1.78844, 1.04298
Dipole moment mu (Debye): 1.392
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1219.5707
Zero-point vibrational energy (Hartree): 0.208161
Internal energy at 0 K (Hartree): -425.408339
Internal energy at 298.15 K (Hartree): -425.399612
Enthalpy at 298.15 K (Hartree): -425.398667
Free energy at 298.15 K (Hartree): -425.441358
Heat capacity at 298.15 K (cal/mol K): 34.31
Atomization energy at 0 K (kcal/mol): -2100.8718940951
Atomization energy at 298.15 K (kcal/mol): -2115.836728727
Atomization enthalpy at 298.15 K (kcal/mol): -2128.876993256
Atomization free energy at 298.15 K (kcal/mol): -1945.338768373