Molecule SMILES: C#Cc1c(nco1)C#N
Rotational constants A, B, C (GHz): 2.05704, 1.91788, 0.99251
Dipole moment mu (Debye): 4.5951
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0756
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1065.6637
Zero-point vibrational energy (Hartree): 0.066263
Internal energy at 0 K (Hartree): -414.416181
Internal energy at 298.15 K (Hartree): -414.408985
Enthalpy at 298.15 K (Hartree): -414.408041
Free energy at 298.15 K (Hartree): -414.448217
Heat capacity at 298.15 K (cal/mol K): 25.995
Atomization energy at 0 K (kcal/mol): -1319.464429318
Atomization energy at 298.15 K (kcal/mol): -1324.726719792
Atomization enthalpy at 298.15 K (kcal/mol): -1330.6516597701
Atomization free energy at 298.15 K (kcal/mol): -1243.180042715