Molecule SMILES: CC12COC3CC1C2O3
Rotational constants A, B, C (GHz): 2.84664, 1.82382, 1.55952
Dipole moment mu (Debye): 2.2143
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 939.1425
Zero-point vibrational energy (Hartree): 0.161716
Internal energy at 0 K (Hartree): -423.030575
Internal energy at 298.15 K (Hartree): -423.023438
Enthalpy at 298.15 K (Hartree): -423.022493
Free energy at 298.15 K (Hartree): -423.061765
Heat capacity at 298.15 K (cal/mol K): 29.086
Atomization energy at 0 K (kcal/mol): -1864.5068240471
Atomization energy at 298.15 K (kcal/mol): -1876.915187013
Atomization enthalpy at 298.15 K (kcal/mol): -1887.583467522
Atomization free energy at 298.15 K (kcal/mol): -1734.567907908