Molecule SMILES: C1C2(CCO2)C11CCO1
Rotational constants A, B, C (GHz): 3.36184, 1.20201, 1.18443
Dipole moment mu (Debye): 0.4477
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1151.1884
Zero-point vibrational energy (Hartree): 0.158617
Internal energy at 0 K (Hartree): -422.963493
Internal energy at 298.15 K (Hartree): -422.955196
Enthalpy at 298.15 K (Hartree): -422.954251
Free energy at 298.15 K (Hartree): -422.997034
Heat capacity at 298.15 K (cal/mol K): 30.957
Atomization energy at 0 K (kcal/mol): -1822.4122653091
Atomization energy at 298.15 K (kcal/mol): -1834.092717835
Atomization enthalpy at 298.15 K (kcal/mol): -1844.760998344
Atomization free energy at 298.15 K (kcal/mol): -1693.948622829