Molecule SMILES: O=C1CCCCC2OC12
Rotational constants A, B, C (GHz): 2.13275, 1.8903, 1.19873
Dipole moment mu (Debye): 4.165
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1066.2975
Zero-point vibrational energy (Hartree): 0.160602
Internal energy at 0 K (Hartree): -423.034306
Internal energy at 298.15 K (Hartree): -423.026477
Enthalpy at 298.15 K (Hartree): -423.025533
Free energy at 298.15 K (Hartree): -423.066656
Heat capacity at 298.15 K (cal/mol K): 30.513
Atomization energy at 0 K (kcal/mol): -1866.8480601261
Atomization energy at 298.15 K (kcal/mol): -1878.822186864
Atomization enthalpy at 298.15 K (kcal/mol): -1889.491094882
Atomization free energy at 298.15 K (kcal/mol): -1737.6370544271