Molecule SMILES: C#CC#CC(=O)C#C
Rotational constants A, B, C (GHz): 5.37693, 0.93853, 0.79906
Dipole moment mu (Debye): 3.4399
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.1011
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 1290.7685
Zero-point vibrational energy (Hartree): 0.057083
Internal energy at 0 K (Hartree): -342.916273
Internal energy at 298.15 K (Hartree): -342.908369
Enthalpy at 298.15 K (Hartree): -342.907425
Free energy at 298.15 K (Hartree): -342.94908
Heat capacity at 298.15 K (cal/mol K): 27.43
Atomization energy at 0 K (kcal/mol): -1207.166673696
Atomization energy at 298.15 K (kcal/mol): -1211.096762563
Atomization enthalpy at 298.15 K (kcal/mol): -1216.429334045
Atomization free energy at 298.15 K (kcal/mol): -1141.109428775