Molecule SMILES: OC1C2CC3OCC3C12
Rotational constants A, B, C (GHz): 2.51515, 1.87741, 1.65151
Dipole moment mu (Debye): 2.8708
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 921.8395
Zero-point vibrational energy (Hartree): 0.162499
Internal energy at 0 K (Hartree): -422.998573
Internal energy at 298.15 K (Hartree): -422.991735
Enthalpy at 298.15 K (Hartree): -422.990791
Free energy at 298.15 K (Hartree): -423.029479
Heat capacity at 298.15 K (cal/mol K): 28.601
Atomization energy at 0 K (kcal/mol): -1844.4252810291
Atomization energy at 298.15 K (kcal/mol): -1857.0212691861
Atomization enthalpy at 298.15 K (kcal/mol): -1867.690177204
Atomization free energy at 298.15 K (kcal/mol): -1714.308152334