Molecule SMILES: C#CCC#CC#C
Rotational constants A, B, C (GHz): 11.64807, 1.01682, 0.94056
Dipole moment mu (Debye): 0.6662
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1133.1349
Zero-point vibrational energy (Hartree): 0.075448
Internal energy at 0 K (Hartree): -268.888303
Internal energy at 298.15 K (Hartree): -268.880847
Enthalpy at 298.15 K (Hartree): -268.879903
Free energy at 298.15 K (Hartree): -268.919805
Heat capacity at 298.15 K (cal/mol K): 26.366
Atomization energy at 0 K (kcal/mol): -1229.796530763
Atomization energy at 298.15 K (kcal/mol): -1234.8962964061
Atomization enthalpy at 298.15 K (kcal/mol): -1240.822491402
Atomization free energy at 298.15 K (kcal/mol): -1158.932566902