Molecule SMILES: C#CC#CC1CC1C#C
Rotational constants A, B, C (GHz): 3.00137, 0.88608, 0.71879
Dipole moment mu (Debye): 1.2829
Isotropic polarizability alpha (Bohr^3): 95.51
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1520.7024
Zero-point vibrational energy (Hartree): 0.109771
Internal energy at 0 K (Hartree): -346.25277
Internal energy at 298.15 K (Hartree): -346.243748
Enthalpy at 298.15 K (Hartree): -346.242804
Free energy at 298.15 K (Hartree): -346.28695
Heat capacity at 298.15 K (cal/mol K): 33.471
Atomization energy at 0 K (kcal/mol): -1650.464131656
Atomization energy at 298.15 K (kcal/mol): -1658.1366841991
Atomization enthalpy at 298.15 K (kcal/mol): -1666.433608197
Atomization free energy at 298.15 K (kcal/mol): -1549.655438315