Molecule SMILES: CNc1[nH]nc(n1)C#C
Rotational constants A, B, C (GHz): 6.65418, 0.90458, 0.80361
Dipole moment mu (Debye): 4.5151
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1373.0182
Zero-point vibrational energy (Hartree): 0.113341
Internal energy at 0 K (Hartree): -412.977021
Internal energy at 298.15 K (Hartree): -412.968431
Enthalpy at 298.15 K (Hartree): -412.967486
Free energy at 298.15 K (Hartree): -413.010384
Heat capacity at 298.15 K (cal/mol K): 31.08
Atomization energy at 0 K (kcal/mol): -1509.836227211
Atomization energy at 298.15 K (kcal/mol): -1517.777353606
Atomization enthalpy at 298.15 K (kcal/mol): -1526.073650095
Atomization free energy at 298.15 K (kcal/mol): -1407.282431341