Molecule SMILES: CC(C)CC(=O)C(C)C
Rotational constants A, B, C (GHz): 3.05655, 0.78305, 0.76941
Dipole moment mu (Debye): 2.3078
Isotropic polarizability alpha (Bohr^3): 89.57
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1721.5986
Zero-point vibrational energy (Hartree): 0.225277
Internal energy at 0 K (Hartree): -389.532345
Internal energy at 298.15 K (Hartree): -389.520582
Enthalpy at 298.15 K (Hartree): -389.519638
Free energy at 298.15 K (Hartree): -389.570178
Heat capacity at 298.15 K (cal/mol K): 42.235
Atomization energy at 0 K (kcal/mol): -2315.0200079981
Atomization energy at 298.15 K (kcal/mol): -2329.8574583031
Atomization enthalpy at 298.15 K (kcal/mol): -2344.084342351
Atomization free energy at 298.15 K (kcal/mol): -2149.3927725021