Molecule SMILES: CC(C)C12CC(=O)C1O2
Rotational constants A, B, C (GHz): 3.30263, 1.10163, 1.01018
Dipole moment mu (Debye): 3.3669
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1254.5089
Zero-point vibrational energy (Hartree): 0.156681
Internal energy at 0 K (Hartree): -423.011775
Internal energy at 298.15 K (Hartree): -423.002701
Enthalpy at 298.15 K (Hartree): -423.001756
Free energy at 298.15 K (Hartree): -423.045755
Heat capacity at 298.15 K (cal/mol K): 33.926
Atomization energy at 0 K (kcal/mol): -1852.7096548471
Atomization energy at 298.15 K (kcal/mol): -1863.9025328801
Atomization enthalpy at 298.15 K (kcal/mol): -1874.570813389
Atomization free energy at 298.15 K (kcal/mol): -1724.5214888181