Molecule SMILES: CCC12CC(CC1=O)O2
Rotational constants A, B, C (GHz): 2.50644, 1.66617, 1.27928
Dipole moment mu (Debye): 2.5533
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1059.4579
Zero-point vibrational energy (Hartree): 0.159046
Internal energy at 0 K (Hartree): -423.031078
Internal energy at 298.15 K (Hartree): -423.022857
Enthalpy at 298.15 K (Hartree): -423.021912
Free energy at 298.15 K (Hartree): -423.06391
Heat capacity at 298.15 K (cal/mol K): 31.693
Atomization energy at 0 K (kcal/mol): -1864.8224610741
Atomization energy at 298.15 K (kcal/mol): -1876.5506042841
Atomization enthalpy at 298.15 K (kcal/mol): -1887.218884793
Atomization free energy at 298.15 K (kcal/mol): -1735.9139147131