Molecule SMILES: C1C2COC3CCOC123
Rotational constants A, B, C (GHz): 2.68261, 1.89807, 1.3916
Dipole moment mu (Debye): 0.8119
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 970.7206
Zero-point vibrational energy (Hartree): 0.16172
Internal energy at 0 K (Hartree): -423.018586
Internal energy at 298.15 K (Hartree): -423.011342
Enthalpy at 298.15 K (Hartree): -423.010398
Free energy at 298.15 K (Hartree): -423.050448
Heat capacity at 298.15 K (cal/mol K): 28.769
Atomization energy at 0 K (kcal/mol): -1856.9836186461
Atomization energy at 298.15 K (kcal/mol): -1869.324838149
Atomization enthalpy at 298.15 K (kcal/mol): -1879.993746167
Atomization free energy at 298.15 K (kcal/mol): -1727.466388555