Molecule SMILES: CC12COC3C(CO1)C23
Rotational constants A, B, C (GHz): 2.52924, 1.99749, 1.62387
Dipole moment mu (Debye): 1.762
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 923.0488
Zero-point vibrational energy (Hartree): 0.16099
Internal energy at 0 K (Hartree): -423.021252
Internal energy at 298.15 K (Hartree): -423.014021
Enthalpy at 298.15 K (Hartree): -423.013077
Free energy at 298.15 K (Hartree): -423.052521
Heat capacity at 298.15 K (cal/mol K): 29.418
Atomization energy at 0 K (kcal/mol): -1858.6565576401
Atomization energy at 298.15 K (kcal/mol): -1871.00593476
Atomization enthalpy at 298.15 K (kcal/mol): -1881.674842778
Atomization free energy at 298.15 K (kcal/mol): -1728.767214712