Molecule SMILES: CC#CCn1ncnn1
Rotational constants A, B, C (GHz): 4.56921, 0.80975, 0.77589
Dipole moment mu (Debye): 3.3039
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1490.662
Zero-point vibrational energy (Hartree): 0.112971
Internal energy at 0 K (Hartree): -412.945491
Internal energy at 298.15 K (Hartree): -412.936832
Enthalpy at 298.15 K (Hartree): -412.935888
Free energy at 298.15 K (Hartree): -412.982278
Heat capacity at 298.15 K (cal/mol K): 28.71
Atomization energy at 0 K (kcal/mol): -1490.050868441
Atomization energy at 298.15 K (kcal/mol): -1497.948696715
Atomization enthalpy at 298.15 K (kcal/mol): -1506.245620713
Atomization free energy at 298.15 K (kcal/mol): -1389.6456633871