Molecule SMILES: C#Cc1c(con1)N
Rotational constants A, B, C (GHz): 3.64929, 1.9764, 1.28388
Dipole moment mu (Debye): 3.9773
Isotropic polarizability alpha (Bohr^3): 65.28
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 864.4765
Zero-point vibrational energy (Hartree): 0.083815
Internal energy at 0 K (Hartree): -377.472992
Internal energy at 298.15 K (Hartree): -377.465965
Enthalpy at 298.15 K (Hartree): -377.46502
Free energy at 298.15 K (Hartree): -377.504075
Heat capacity at 298.15 K (cal/mol K): 26.254
Atomization energy at 0 K (kcal/mol): -1258.619274151
Atomization energy at 298.15 K (kcal/mol): -1264.875538881
Atomization enthalpy at 298.15 K (kcal/mol): -1271.393474864
Atomization free energy at 298.15 K (kcal/mol): -1177.493028104