Molecule SMILES: Cn1cncc1C#C
Rotational constants A, B, C (GHz): 3.77618, 1.95121, 1.29696
Dipole moment mu (Debye): 3.5378
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 888.6288
Zero-point vibrational energy (Hartree): 0.107917
Internal energy at 0 K (Hartree): -341.59346
Internal energy at 298.15 K (Hartree): -341.585994
Enthalpy at 298.15 K (Hartree): -341.58505
Free energy at 298.15 K (Hartree): -341.625483
Heat capacity at 298.15 K (cal/mol K): 26.883
Atomization energy at 0 K (kcal/mol): -1470.547261212
Atomization energy at 298.15 K (kcal/mol): -1478.305782488
Atomization enthalpy at 298.15 K (kcal/mol): -1486.01033799
Atomization free energy at 298.15 K (kcal/mol): -1376.895935525