Molecule SMILES: C1OCC11C2CCOC12
Rotational constants A, B, C (GHz): 3.52394, 1.25594, 1.22568
Dipole moment mu (Debye): 2.2039
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1096.5375
Zero-point vibrational energy (Hartree): 0.160812
Internal energy at 0 K (Hartree): -422.981917
Internal energy at 298.15 K (Hartree): -422.974289
Enthalpy at 298.15 K (Hartree): -422.973344
Free energy at 298.15 K (Hartree): -423.014339
Heat capacity at 298.15 K (cal/mol K): 29.155
Atomization energy at 0 K (kcal/mol): -1833.9734911251
Atomization energy at 298.15 K (kcal/mol): -1846.0737471721
Atomization enthalpy at 298.15 K (kcal/mol): -1856.742027681
Atomization free energy at 298.15 K (kcal/mol): -1704.807666074