Molecule SMILES: C1CCOCCOCC1
Rotational constants A, B, C (GHz): 1.81837, 1.76255, 1.0201
Dipole moment mu (Debye): 1.4557
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1234.2606
Zero-point vibrational energy (Hartree): 0.208279
Internal energy at 0 K (Hartree): -425.398486
Internal energy at 298.15 K (Hartree): -425.389778
Enthalpy at 298.15 K (Hartree): -425.388834
Free energy at 298.15 K (Hartree): -425.431451
Heat capacity at 298.15 K (cal/mol K): 34.369
Atomization energy at 0 K (kcal/mol): -2094.6890479181
Atomization energy at 298.15 K (kcal/mol): -2109.665805221
Atomization enthalpy at 298.15 K (kcal/mol): -2122.706697259
Atomization free energy at 298.15 K (kcal/mol): -1939.12203671