Molecule SMILES: Cn1c(c(cn1)N)C#C
Rotational constants A, B, C (GHz): 2.05151, 1.93769, 1.00398
Dipole moment mu (Debye): 1.9651
Isotropic polarizability alpha (Bohr^3): 83.74
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1134.0332
Zero-point vibrational energy (Hartree): 0.124365
Internal energy at 0 K (Hartree): -396.917619
Internal energy at 298.15 K (Hartree): -396.908517
Enthalpy at 298.15 K (Hartree): -396.907573
Free energy at 298.15 K (Hartree): -396.952528
Heat capacity at 298.15 K (cal/mol K): 32.821
Atomization energy at 0 K (kcal/mol): -1621.165108937
Atomization energy at 298.15 K (kcal/mol): -1629.674130977
Atomization enthalpy at 298.15 K (kcal/mol): -1638.56405098
Atomization free energy at 298.15 K (kcal/mol): -1513.204068014