Molecule SMILES: C#CC#Cc1ncon1
Rotational constants A, B, C (GHz): 10.09263, 0.69054, 0.64632
Dipole moment mu (Debye): 1.027
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0714
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1572.7024
Zero-point vibrational energy (Hartree): 0.06546
Internal energy at 0 K (Hartree): -414.346822
Internal energy at 298.15 K (Hartree): -414.339452
Enthalpy at 298.15 K (Hartree): -414.338507
Free energy at 298.15 K (Hartree): -414.379382
Heat capacity at 298.15 K (cal/mol K): 26.226
Atomization energy at 0 K (kcal/mol): -1275.941032587
Atomization energy at 298.15 K (kcal/mol): -1281.0941364951
Atomization enthalpy at 298.15 K (kcal/mol): -1287.018448964
Atomization free energy at 298.15 K (kcal/mol): -1199.9854607001