Molecule SMILES: CCC(=O)C#CC(=O)C
Rotational constants A, B, C (GHz): 4.45577, 0.58612, 0.57386
Dipole moment mu (Debye): 3.1324
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1984.3223
Zero-point vibrational energy (Hartree): 0.131417
Internal energy at 0 K (Hartree): -421.836788
Internal energy at 298.15 K (Hartree): -421.826146
Enthalpy at 298.15 K (Hartree): -421.825202
Free energy at 298.15 K (Hartree): -421.874699
Heat capacity at 298.15 K (cal/mol K): 35.218
Atomization energy at 0 K (kcal/mol): -1743.2463573781
Atomization energy at 298.15 K (kcal/mol): -1751.678195811
Atomization enthalpy at 298.15 K (kcal/mol): -1761.161111819
Atomization free energy at 298.15 K (kcal/mol): -1630.8958910001