Molecule SMILES: Cc1nc([nH]n1)C#C
Rotational constants A, B, C (GHz): 7.0819, 1.34241, 1.13644
Dipole moment mu (Debye): 2.2187
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 994.5938
Zero-point vibrational energy (Hartree): 0.096168
Internal energy at 0 K (Hartree): -357.646326
Internal energy at 298.15 K (Hartree): -357.639062
Enthalpy at 298.15 K (Hartree): -357.638118
Free energy at 298.15 K (Hartree): -357.677916
Heat capacity at 298.15 K (cal/mol K): 26.225
Atomization energy at 0 K (kcal/mol): -1355.116980662
Atomization energy at 298.15 K (kcal/mol): -1362.113078503
Atomization enthalpy at 298.15 K (kcal/mol): -1369.224638
Atomization free energy at 298.15 K (kcal/mol): -1267.571317545