Molecule SMILES: CC(=O)C#CC(=O)C
Rotational constants A, B, C (GHz): 5.08644, 0.82534, 0.80569
Dipole moment mu (Debye): 3.1424
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.0717
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1427.5988
Zero-point vibrational energy (Hartree): 0.102822
Internal energy at 0 K (Hartree): -382.547171
Internal energy at 298.15 K (Hartree): -382.537788
Enthalpy at 298.15 K (Hartree): -382.536844
Free energy at 298.15 K (Hartree): -382.583167
Heat capacity at 298.15 K (cal/mol K): 30.368
Atomization energy at 0 K (kcal/mol): -1465.699754187
Atomization energy at 298.15 K (kcal/mol): -1472.25534071
Atomization enthalpy at 298.15 K (kcal/mol): -1479.959896212
Atomization free energy at 298.15 K (kcal/mol): -1374.645688251