Molecule SMILES: C1CC11OC2CCC1O2
Rotational constants A, B, C (GHz): 3.23239, 1.58002, 1.48702
Dipole moment mu (Debye): 1.5973
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 975.1869
Zero-point vibrational energy (Hartree): 0.161525
Internal energy at 0 K (Hartree): -423.021161
Internal energy at 298.15 K (Hartree): -423.014179
Enthalpy at 298.15 K (Hartree): -423.013235
Free energy at 298.15 K (Hartree): -423.052373
Heat capacity at 298.15 K (cal/mol K): 28.87
Atomization energy at 0 K (kcal/mol): -1858.5994543211
Atomization energy at 298.15 K (kcal/mol): -1871.105081182
Atomization enthalpy at 298.15 K (kcal/mol): -1881.7739892
Atomization free energy at 298.15 K (kcal/mol): -1728.67434338