Molecule SMILES: C1OC2CCC3OC2C13
Rotational constants A, B, C (GHz): 2.60522, 2.0451, 1.78583
Dipole moment mu (Debye): 1.1811
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 874.2883
Zero-point vibrational energy (Hartree): 0.163714
Internal energy at 0 K (Hartree): -423.02013
Internal energy at 298.15 K (Hartree): -423.013815
Enthalpy at 298.15 K (Hartree): -423.01287
Free energy at 298.15 K (Hartree): -423.050555
Heat capacity at 298.15 K (cal/mol K): 26.819
Atomization energy at 0 K (kcal/mol): -1857.9524925421
Atomization energy at 298.15 K (kcal/mol): -1870.8766679061
Atomization enthalpy at 298.15 K (kcal/mol): -1881.544948415
Atomization free energy at 298.15 K (kcal/mol): -1727.533532018