Molecule SMILES: OC1CC2OCC3C1C23
Rotational constants A, B, C (GHz): 2.49767, 1.82498, 1.75123
Dipole moment mu (Debye): 1.8364
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 914.635
Zero-point vibrational energy (Hartree): 0.162287
Internal energy at 0 K (Hartree): -423.021176
Internal energy at 298.15 K (Hartree): -423.014053
Enthalpy at 298.15 K (Hartree): -423.013109
Free energy at 298.15 K (Hartree): -423.052719
Heat capacity at 298.15 K (cal/mol K): 28.994
Atomization energy at 0 K (kcal/mol): -1858.6088669561
Atomization energy at 298.15 K (kcal/mol): -1871.026015048
Atomization enthalpy at 298.15 K (kcal/mol): -1881.694923066
Atomization free energy at 298.15 K (kcal/mol): -1728.8914614941