Molecule SMILES: CNc1cc(on1)C#C
Rotational constants A, B, C (GHz): 4.78662, 0.94931, 0.8003
Dipole moment mu (Debye): 3.3412
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1373.1246
Zero-point vibrational energy (Hartree): 0.112014
Internal energy at 0 K (Hartree): -416.764823
Internal energy at 298.15 K (Hartree): -416.756333
Enthalpy at 298.15 K (Hartree): -416.755388
Free energy at 298.15 K (Hartree): -416.798289
Heat capacity at 298.15 K (cal/mol K): 30.861
Atomization energy at 0 K (kcal/mol): -1537.555182268
Atomization energy at 298.15 K (kcal/mol): -1545.559687072
Atomization enthalpy at 298.15 K (kcal/mol): -1553.855983561
Atomization free energy at 298.15 K (kcal/mol): -1435.426209991