Molecule SMILES: C#CCCCC#C
Rotational constants A, B, C (GHz): 11.59947, 0.95229, 0.89454
Dipole moment mu (Debye): 0.4981
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1218.0276
Zero-point vibrational energy (Hartree): 0.122303
Internal energy at 0 K (Hartree): -271.318933
Internal energy at 298.15 K (Hartree): -271.31072
Enthalpy at 298.15 K (Hartree): -271.309776
Free energy at 298.15 K (Hartree): -271.351514
Heat capacity at 298.15 K (cal/mol K): 29.168
Atomization energy at 0 K (kcal/mol): -1499.335491605
Atomization energy at 298.15 K (kcal/mol): -1507.514443911
Atomization enthalpy at 298.15 K (kcal/mol): -1515.812622927
Atomization free energy at 298.15 K (kcal/mol): -1402.406686411