Molecule SMILES: C#Cc1c(n[nH]n1)C#N
Rotational constants A, B, C (GHz): 2.01076, 1.97167, 0.99551
Dipole moment mu (Debye): 3.8279
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1060.8545
Zero-point vibrational energy (Hartree): 0.067439
Internal energy at 0 K (Hartree): -410.569192
Internal energy at 298.15 K (Hartree): -410.56202
Enthalpy at 298.15 K (Hartree): -410.561075
Free energy at 298.15 K (Hartree): -410.601185
Heat capacity at 298.15 K (cal/mol K): 25.945
Atomization energy at 0 K (kcal/mol): -1254.605099078
Atomization energy at 298.15 K (kcal/mol): -1259.881822259
Atomization enthalpy at 298.15 K (kcal/mol): -1265.806134728
Atomization free energy at 298.15 K (kcal/mol): -1177.933539422