Molecule SMILES: CC(O)C#CC(=O)C#C
Rotational constants A, B, C (GHz): 3.44262, 0.69332, 0.61834
Dipole moment mu (Debye): 3.2827
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0836
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1760.6253
Zero-point vibrational energy (Hartree): 0.108488
Internal energy at 0 K (Hartree): -420.565761
Internal energy at 298.15 K (Hartree): -420.555688
Enthalpy at 298.15 K (Hartree): -420.554744
Free energy at 298.15 K (Hartree): -420.602455
Heat capacity at 298.15 K (cal/mol K): 34.591
Atomization energy at 0 K (kcal/mol): -1573.5170955491
Atomization energy at 298.15 K (kcal/mol): -1580.5288811151
Atomization enthalpy at 298.15 K (kcal/mol): -1588.825805113
Atomization free energy at 298.15 K (kcal/mol): -1473.77391249