Molecule SMILES: c1c(nc[nH]1)C#CC#N
Rotational constants A, B, C (GHz): 9.41681, 0.67884, 0.6332
Dipole moment mu (Debye): 8.6804
Isotropic polarizability alpha (Bohr^3): 87.07
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1600.9586
Zero-point vibrational energy (Hartree): 0.080163
Internal energy at 0 K (Hartree): -394.558643
Internal energy at 298.15 K (Hartree): -394.551357
Enthalpy at 298.15 K (Hartree): -394.550413
Free energy at 298.15 K (Hartree): -394.591165
Heat capacity at 298.15 K (cal/mol K): 26.111
Atomization energy at 0 K (kcal/mol): -1396.5896779811
Atomization energy at 298.15 K (kcal/mol): -1402.684045389
Atomization enthalpy at 298.15 K (kcal/mol): -1409.201981372
Atomization free energy at 298.15 K (kcal/mol): -1313.872696619