Molecule SMILES: CC(O)C1C2CC(=O)C12
Rotational constants A, B, C (GHz): 2.70349, 1.33916, 1.18202
Dipole moment mu (Debye): 3.5068
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1136.7177
Zero-point vibrational energy (Hartree): 0.158133
Internal energy at 0 K (Hartree): -423.014419
Internal energy at 298.15 K (Hartree): -423.005677
Enthalpy at 298.15 K (Hartree): -423.004732
Free energy at 298.15 K (Hartree): -423.04818
Heat capacity at 298.15 K (cal/mol K): 33.384
Atomization energy at 0 K (kcal/mol): -1854.368788643
Atomization energy at 298.15 K (kcal/mol): -1865.769999664
Atomization enthalpy at 298.15 K (kcal/mol): -1876.438280173
Atomization free energy at 298.15 K (kcal/mol): -1726.0431981431