Molecule SMILES: C1CC11OCOC2CC12
Rotational constants A, B, C (GHz): 2.91185, 1.63968, 1.26284
Dipole moment mu (Debye): 1.7576
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1033.5155
Zero-point vibrational energy (Hartree): 0.160578
Internal energy at 0 K (Hartree): -422.992968
Internal energy at 298.15 K (Hartree): -422.985561
Enthalpy at 298.15 K (Hartree): -422.984617
Free energy at 298.15 K (Hartree): -423.024637
Heat capacity at 298.15 K (cal/mol K): 30.125
Atomization energy at 0 K (kcal/mol): -1840.9080930841
Atomization energy at 298.15 K (kcal/mol): -1853.14702862
Atomization enthalpy at 298.15 K (kcal/mol): -1863.815936638
Atomization free energy at 298.15 K (kcal/mol): -1711.269753756