Molecule SMILES: Cc1c(c([nH]n1)C#C)N
Rotational constants A, B, C (GHz): 3.39685, 1.26928, 0.93045
Dipole moment mu (Debye): 1.9179
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1212.9736
Zero-point vibrational energy (Hartree): 0.124221
Internal energy at 0 K (Hartree): -396.925658
Internal energy at 298.15 K (Hartree): -396.916531
Enthalpy at 298.15 K (Hartree): -396.915587
Free energy at 298.15 K (Hartree): -396.959203
Heat capacity at 298.15 K (cal/mol K): 33.656
Atomization energy at 0 K (kcal/mol): -1626.209653788
Atomization energy at 298.15 K (kcal/mol): -1634.7029881031
Atomization enthalpy at 298.15 K (kcal/mol): -1643.592908106
Atomization free energy at 298.15 K (kcal/mol): -1517.392690589