Molecule SMILES: OC1C2OCC3CC2C13
Rotational constants A, B, C (GHz): 2.80304, 1.85995, 1.65513
Dipole moment mu (Debye): 1.5484
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 904.8492
Zero-point vibrational energy (Hartree): 0.162455
Internal energy at 0 K (Hartree): -422.990553
Internal energy at 298.15 K (Hartree): -422.983771
Enthalpy at 298.15 K (Hartree): -422.982827
Free energy at 298.15 K (Hartree): -423.021275
Heat capacity at 298.15 K (cal/mol K): 28.591
Atomization energy at 0 K (kcal/mol): -1839.392658849
Atomization energy at 298.15 K (kcal/mol): -1852.02378751
Atomization enthalpy at 298.15 K (kcal/mol): -1862.692695528
Atomization free energy at 298.15 K (kcal/mol): -1709.160068498