Molecule SMILES: CC(O)C(=O)C#CC#N
Rotational constants A, B, C (GHz): 4.11769, 0.71849, 0.63269
Dipole moment mu (Debye): 1.7515
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2893
LUMO energy (Hartree): -0.1177
HOMO-LUMO gap (Hartree): 0.1716
Electronic spatial extent r2 (Bohr^2): 1645.7556
Zero-point vibrational energy (Hartree): 0.098166
Internal energy at 0 K (Hartree): -436.680334
Internal energy at 298.15 K (Hartree): -436.670909
Enthalpy at 298.15 K (Hartree): -436.669965
Free energy at 298.15 K (Hartree): -436.715594
Heat capacity at 298.15 K (cal/mol K): 32.38
Atomization energy at 0 K (kcal/mol): -1496.8085128621
Atomization energy at 298.15 K (kcal/mol): -1503.337744007
Atomization enthalpy at 298.15 K (kcal/mol): -1511.041672
Atomization free energy at 298.15 K (kcal/mol): -1402.5428558641