Molecule SMILES: C#Cc1nc(co1)C#N
Rotational constants A, B, C (GHz): 6.27912, 0.9516, 0.82637
Dipole moment mu (Debye): 4.8953
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1252.8157
Zero-point vibrational energy (Hartree): 0.066029
Internal energy at 0 K (Hartree): -414.413207
Internal energy at 298.15 K (Hartree): -414.405983
Enthalpy at 298.15 K (Hartree): -414.405039
Free energy at 298.15 K (Hartree): -414.445206
Heat capacity at 298.15 K (cal/mol K): 26.108
Atomization energy at 0 K (kcal/mol): -1317.598217552
Atomization energy at 298.15 K (kcal/mol): -1322.8429377741
Atomization enthalpy at 298.15 K (kcal/mol): -1328.767877752
Atomization free energy at 298.15 K (kcal/mol): -1241.290613116