Molecule SMILES: CC(C)CC(=O)C(=O)C
Rotational constants A, B, C (GHz): 3.2376, 0.84463, 0.73953
Dipole moment mu (Debye): 0.2842
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0813
HOMO-LUMO gap (Hartree): 0.1571
Electronic spatial extent r2 (Bohr^2): 1625.3967
Zero-point vibrational energy (Hartree): 0.177832
Internal energy at 0 K (Hartree): -424.273346
Internal energy at 298.15 K (Hartree): -424.26222
Enthalpy at 298.15 K (Hartree): -424.261276
Free energy at 298.15 K (Hartree): -424.311088
Heat capacity at 298.15 K (cal/mol K): 38.72
Atomization energy at 0 K (kcal/mol): -2016.5051915721
Atomization energy at 298.15 K (kcal/mol): -2028.1875266251
Atomization enthalpy at 298.15 K (kcal/mol): -2040.0424266531
Atomization free energy at 298.15 K (kcal/mol): -1877.306752629