Molecule SMILES: c1c[nH]nc1C#CC#N
Rotational constants A, B, C (GHz): 9.39919, 0.68044, 0.63451
Dipole moment mu (Debye): 7.6552
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1598.3675
Zero-point vibrational energy (Hartree): 0.080276
Internal energy at 0 K (Hartree): -394.539946
Internal energy at 298.15 K (Hartree): -394.532694
Enthalpy at 298.15 K (Hartree): -394.53175
Free energy at 298.15 K (Hartree): -394.572437
Heat capacity at 298.15 K (cal/mol K): 25.993
Atomization energy at 0 K (kcal/mol): -1384.857142208
Atomization energy at 298.15 K (kcal/mol): -1390.972844922
Atomization enthalpy at 298.15 K (kcal/mol): -1397.490780905
Atomization free energy at 298.15 K (kcal/mol): -1302.120708067