Molecule SMILES: C#Cc1c(nc[nH]1)C#N
Rotational constants A, B, C (GHz): 2.01487, 1.92936, 0.98559
Dipole moment mu (Debye): 7.0966
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1085.1142
Zero-point vibrational energy (Hartree): 0.079022
Internal energy at 0 K (Hartree): -394.552985
Internal energy at 298.15 K (Hartree): -394.545588
Enthalpy at 298.15 K (Hartree): -394.544643
Free energy at 298.15 K (Hartree): -394.585104
Heat capacity at 298.15 K (cal/mol K): 27.229
Atomization energy at 0 K (kcal/mol): -1393.039232059
Atomization energy at 298.15 K (kcal/mol): -1399.0639459681
Atomization enthalpy at 298.15 K (kcal/mol): -1405.581254442
Atomization free energy at 298.15 K (kcal/mol): -1310.06936457