Molecule SMILES: c1c(cn[nH]1)C#CC#N
Rotational constants A, B, C (GHz): 9.50559, 0.66455, 0.62113
Dipole moment mu (Debye): 6.0252
Isotropic polarizability alpha (Bohr^3): 86.55
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1621.0473
Zero-point vibrational energy (Hartree): 0.080366
Internal energy at 0 K (Hartree): -394.542656
Internal energy at 298.15 K (Hartree): -394.535374
Enthalpy at 298.15 K (Hartree): -394.53443
Free energy at 298.15 K (Hartree): -394.575198
Heat capacity at 298.15 K (cal/mol K): 26.018
Atomization energy at 0 K (kcal/mol): -1386.5576915981
Atomization energy at 298.15 K (kcal/mol): -1392.654569042
Atomization enthalpy at 298.15 K (kcal/mol): -1399.172505025
Atomization free energy at 298.15 K (kcal/mol): -1303.853260416