Molecule SMILES: OC12CC3C(C1)C(=O)C23
Rotational constants A, B, C (GHz): 3.04784, 1.58913, 1.43174
Dipole moment mu (Debye): 3.8288
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 952.4086
Zero-point vibrational energy (Hartree): 0.13698
Internal energy at 0 K (Hartree): -421.80787
Internal energy at 298.15 K (Hartree): -421.800785
Enthalpy at 298.15 K (Hartree): -421.799841
Free energy at 298.15 K (Hartree): -421.839164
Heat capacity at 298.15 K (cal/mol K): 28.7
Atomization energy at 0 K (kcal/mol): -1725.1000521161
Atomization energy at 298.15 K (kcal/mol): -1735.7639400621
Atomization enthalpy at 298.15 K (kcal/mol): -1745.24685607
Atomization free energy at 298.15 K (kcal/mol): -1608.5973586851