Molecule SMILES: C#Cc1c(onn1)C#C
Rotational constants A, B, C (GHz): 2.05654, 1.89298, 0.98569
Dipole moment mu (Debye): 3.9221
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0788
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 1077.6912
Zero-point vibrational energy (Hartree): 0.063517
Internal energy at 0 K (Hartree): -414.316754
Internal energy at 298.15 K (Hartree): -414.309222
Enthalpy at 298.15 K (Hartree): -414.308278
Free energy at 298.15 K (Hartree): -414.348956
Heat capacity at 298.15 K (cal/mol K): 27.754
Atomization energy at 0 K (kcal/mol): -1257.073091975
Atomization energy at 298.15 K (kcal/mol): -1262.124539425
Atomization enthalpy at 298.15 K (kcal/mol): -1268.049479403
Atomization free energy at 298.15 K (kcal/mol): -1180.892871866