Molecule SMILES: C#CC#C
Rotational constants A, B, C (GHz): 0, 4.4259726, 4.4259726
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 38.52
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 278.6264
Zero-point vibrational energy (Hartree): 0.037354
Internal energy at 0 K (Hartree): -153.459846
Internal energy at 298.15 K (Hartree): -153.455442
Enthalpy at 298.15 K (Hartree): -153.454498
Free energy at 298.15 K (Hartree): -153.482621
Heat capacity at 298.15 K (cal/mol K): 15.312
Atomization energy at 0 K (kcal/mol): -672.822679908
Atomization energy at 298.15 K (kcal/mol): -675.392956772
Atomization enthalpy at 298.15 K (kcal/mol): -678.35605427
Atomization free energy at 298.15 K (kcal/mol): -637.234761991