Molecule SMILES: C1CC2OCC3OC2C13
Rotational constants A, B, C (GHz): 2.61739, 2.05245, 1.78591
Dipole moment mu (Debye): 2.3218
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 875.6968
Zero-point vibrational energy (Hartree): 0.163325
Internal energy at 0 K (Hartree): -423.014714
Internal energy at 298.15 K (Hartree): -423.008347
Enthalpy at 298.15 K (Hartree): -423.007403
Free energy at 298.15 K (Hartree): -423.045216
Heat capacity at 298.15 K (cal/mol K): 26.94
Atomization energy at 0 K (kcal/mol): -1854.5539037981
Atomization energy at 298.15 K (kcal/mol): -1867.445448694
Atomization enthalpy at 298.15 K (kcal/mol): -1878.114356712
Atomization free energy at 298.15 K (kcal/mol): -1724.183261467