Molecule SMILES: CC12COC3(CC3)C1O2
Rotational constants A, B, C (GHz): 3.51934, 1.31215, 1.20507
Dipole moment mu (Debye): 2.3165
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1114.1866
Zero-point vibrational energy (Hartree): 0.158377
Internal energy at 0 K (Hartree): -423.000886
Internal energy at 298.15 K (Hartree): -422.992754
Enthalpy at 298.15 K (Hartree): -422.991809
Free energy at 298.15 K (Hartree): -423.033264
Heat capacity at 298.15 K (cal/mol K): 31.903
Atomization energy at 0 K (kcal/mol): -1845.8767093461
Atomization energy at 298.15 K (kcal/mol): -1857.660700857
Atomization enthalpy at 298.15 K (kcal/mol): -1868.328981366
Atomization free energy at 298.15 K (kcal/mol): -1716.683273899