Molecule SMILES: CCOC1CC1OCC
Rotational constants A, B, C (GHz): 2.16899, 0.98609, 0.74043
Dipole moment mu (Debye): 1.3238
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1649.1328
Zero-point vibrational energy (Hartree): 0.202737
Internal energy at 0 K (Hartree): -425.394882
Internal energy at 298.15 K (Hartree): -425.384084
Enthalpy at 298.15 K (Hartree): -425.38314
Free energy at 298.15 K (Hartree): -425.431904
Heat capacity at 298.15 K (cal/mol K): 38.317
Atomization energy at 0 K (kcal/mol): -2092.4275054821
Atomization energy at 298.15 K (kcal/mol): -2106.0927689751
Atomization enthalpy at 298.15 K (kcal/mol): -2119.133661013
Atomization free energy at 298.15 K (kcal/mol): -1939.406298287