Molecule SMILES: CC#Cc1cccnc1
Rotational constants A, B, C (GHz): 5.6754, 0.83123, 0.72833
Dipole moment mu (Debye): 2.4918
Isotropic polarizability alpha (Bohr^3): 93.53
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1524.9843
Zero-point vibrational energy (Hartree): 0.125831
Internal energy at 0 K (Hartree): -363.655166
Internal energy at 298.15 K (Hartree): -363.646921
Enthalpy at 298.15 K (Hartree): -363.645977
Free energy at 298.15 K (Hartree): -363.69
Heat capacity at 298.15 K (cal/mol K): 29.353
Atomization energy at 0 K (kcal/mol): -1754.0244519621
Atomization energy at 298.15 K (kcal/mol): -1763.0725042331
Atomization enthalpy at 298.15 K (kcal/mol): -1771.962424236
Atomization free energy at 298.15 K (kcal/mol): -1646.6325617021