Molecule SMILES: C1CC11OC2CCOC12
Rotational constants A, B, C (GHz): 3.28846, 1.50484, 1.29967
Dipole moment mu (Debye): 0.6568
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1034.8343
Zero-point vibrational energy (Hartree): 0.160542
Internal energy at 0 K (Hartree): -422.999969
Internal energy at 298.15 K (Hartree): -422.992553
Enthalpy at 298.15 K (Hartree): -422.991609
Free energy at 298.15 K (Hartree): -423.031886
Heat capacity at 298.15 K (cal/mol K): 29.588
Atomization energy at 0 K (kcal/mol): -1845.3012835931
Atomization energy at 298.15 K (kcal/mol): -1857.534571548
Atomization enthalpy at 298.15 K (kcal/mol): -1868.203479566
Atomization free energy at 298.15 K (kcal/mol): -1715.818566497