Molecule SMILES: CCC(C)CC(=O)CC
Rotational constants A, B, C (GHz): 4.22761, 0.64488, 0.61843
Dipole moment mu (Debye): 2.3619
Isotropic polarizability alpha (Bohr^3): 90.06
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1979.3602
Zero-point vibrational energy (Hartree): 0.225524
Internal energy at 0 K (Hartree): -389.531409
Internal energy at 298.15 K (Hartree): -389.519623
Enthalpy at 298.15 K (Hartree): -389.518678
Free energy at 298.15 K (Hartree): -389.569634
Heat capacity at 298.15 K (cal/mol K): 41.709
Atomization energy at 0 K (kcal/mol): -2314.4326595741
Atomization energy at 298.15 K (kcal/mol): -2329.2556771721
Atomization enthalpy at 298.15 K (kcal/mol): -2343.481933711
Atomization free energy at 298.15 K (kcal/mol): -2149.0514076061