Molecule SMILES: C#Cc1c([nH]cn1)N
Rotational constants A, B, C (GHz): 3.6654, 1.96552, 1.28334
Dipole moment mu (Debye): 4.4709
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 879.4269
Zero-point vibrational energy (Hartree): 0.096821
Internal energy at 0 K (Hartree): -357.647094
Internal energy at 298.15 K (Hartree): -357.639836
Enthalpy at 298.15 K (Hartree): -357.638892
Free energy at 298.15 K (Hartree): -357.678279
Heat capacity at 298.15 K (cal/mol K): 27.348
Atomization energy at 0 K (kcal/mol): -1355.598907574
Atomization energy at 298.15 K (kcal/mol): -1362.598770469
Atomization enthalpy at 298.15 K (kcal/mol): -1369.710329966
Atomization free energy at 298.15 K (kcal/mol): -1267.799103312