Molecule SMILES: Cc1c(c[nH]c1N)C#C
Rotational constants A, B, C (GHz): 3.24883, 1.25578, 0.91523
Dipole moment mu (Debye): 2.2071
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.1971
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1237.3172
Zero-point vibrational energy (Hartree): 0.135392
Internal energy at 0 K (Hartree): -380.882163
Internal energy at 298.15 K (Hartree): -380.872564
Enthalpy at 298.15 K (Hartree): -380.87162
Free energy at 298.15 K (Hartree): -380.917761
Heat capacity at 298.15 K (cal/mol K): 34.728
Atomization energy at 0 K (kcal/mol): -1747.520321177
Atomization energy at 298.15 K (kcal/mol): -1756.606651497
Atomization enthalpy at 298.15 K (kcal/mol): -1766.089567505
Atomization free energy at 298.15 K (kcal/mol): -1633.614259988