Molecule SMILES: C#CC#Cc1conn1
Rotational constants A, B, C (GHz): 9.73794, 0.67535, 0.63155
Dipole moment mu (Debye): 3.3221
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0628
HOMO-LUMO gap (Hartree): 0.1846
Electronic spatial extent r2 (Bohr^2): 1599.6474
Zero-point vibrational energy (Hartree): 0.064582
Internal energy at 0 K (Hartree): -414.328469
Internal energy at 298.15 K (Hartree): -414.321018
Enthalpy at 298.15 K (Hartree): -414.320074
Free energy at 298.15 K (Hartree): -414.361006
Heat capacity at 298.15 K (cal/mol K): 26.864
Atomization energy at 0 K (kcal/mol): -1264.4243599101
Atomization energy at 298.15 K (kcal/mol): -1269.5266355891
Atomization enthalpy at 298.15 K (kcal/mol): -1275.451575567
Atomization free energy at 298.15 K (kcal/mol): -1188.454355316