Molecule SMILES: C1OC11CC2CCOC12
Rotational constants A, B, C (GHz): 3.15115, 1.48974, 1.25892
Dipole moment mu (Debye): 2.451
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1044.6131
Zero-point vibrational energy (Hartree): 0.160798
Internal energy at 0 K (Hartree): -422.998276
Internal energy at 298.15 K (Hartree): -422.990887
Enthalpy at 298.15 K (Hartree): -422.989943
Free energy at 298.15 K (Hartree): -423.030247
Heat capacity at 298.15 K (cal/mol K): 29.339
Atomization energy at 0 K (kcal/mol): -1844.238910856
Atomization energy at 298.15 K (kcal/mol): -1856.489141554
Atomization enthalpy at 298.15 K (kcal/mol): -1867.158049572
Atomization free energy at 298.15 K (kcal/mol): -1714.790079246