Molecule SMILES: CCC(=O)C(=O)C(C)C
Rotational constants A, B, C (GHz): 3.20018, 0.92575, 0.80124
Dipole moment mu (Debye): 0.3679
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0794
HOMO-LUMO gap (Hartree): 0.1555
Electronic spatial extent r2 (Bohr^2): 1540.5879
Zero-point vibrational energy (Hartree): 0.178328
Internal energy at 0 K (Hartree): -424.273238
Internal energy at 298.15 K (Hartree): -424.26208
Enthalpy at 298.15 K (Hartree): -424.261136
Free energy at 298.15 K (Hartree): -424.310694
Heat capacity at 298.15 K (cal/mol K): 38.68
Atomization energy at 0 K (kcal/mol): -2016.4374206
Atomization energy at 298.15 K (kcal/mol): -2028.099675365
Atomization enthalpy at 298.15 K (kcal/mol): -2039.9545753931
Atomization free energy at 298.15 K (kcal/mol): -1877.059514083