Molecule SMILES: CC(=O)C(=O)C#CC#C
Rotational constants A, B, C (GHz): 4.49126, 0.74847, 0.64408
Dipole moment mu (Debye): 0.9085
Isotropic polarizability alpha (Bohr^3): 85.82
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.111
HOMO-LUMO gap (Hartree): 0.1439
Electronic spatial extent r2 (Bohr^2): 1630.4135
Zero-point vibrational energy (Hartree): 0.084508
Internal energy at 0 K (Hartree): -419.395701
Internal energy at 298.15 K (Hartree): -419.386069
Enthalpy at 298.15 K (Hartree): -419.385125
Free energy at 298.15 K (Hartree): -419.43169
Heat capacity at 298.15 K (cal/mol K): 32.503
Atomization energy at 0 K (kcal/mol): -1467.145534923
Atomization energy at 298.15 K (kcal/mol): -1472.65694647
Atomization enthalpy at 298.15 K (kcal/mol): -1479.767878458
Atomization free energy at 298.15 K (kcal/mol): -1380.3309197911