Molecule SMILES: C#Cc1c[nH]cc1N
Rotational constants A, B, C (GHz): 3.62651, 1.90838, 1.25242
Dipole moment mu (Debye): 2.4633
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.1842
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 908.7508
Zero-point vibrational energy (Hartree): 0.108095
Internal energy at 0 K (Hartree): -341.586507
Internal energy at 298.15 K (Hartree): -341.578925
Enthalpy at 298.15 K (Hartree): -341.577981
Free energy at 298.15 K (Hartree): -341.617871
Heat capacity at 298.15 K (cal/mol K): 29.126
Atomization energy at 0 K (kcal/mol): -1466.184191135
Atomization energy at 298.15 K (kcal/mol): -1473.869921367
Atomization enthalpy at 298.15 K (kcal/mol): -1481.574476869
Atomization free energy at 298.15 K (kcal/mol): -1372.119337017