Molecule SMILES: CNc1nc(co1)C#C
Rotational constants A, B, C (GHz): 6.65142, 0.90003, 0.80034
Dipole moment mu (Debye): 2.5866
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1379.2355
Zero-point vibrational energy (Hartree): 0.112333
Internal energy at 0 K (Hartree): -416.805599
Internal energy at 298.15 K (Hartree): -416.797022
Enthalpy at 298.15 K (Hartree): -416.796078
Free energy at 298.15 K (Hartree): -416.839093
Heat capacity at 298.15 K (cal/mol K): 31.009
Atomization energy at 0 K (kcal/mol): -1563.142489252
Atomization energy at 298.15 K (kcal/mol): -1571.0924007731
Atomization enthalpy at 298.15 K (kcal/mol): -1579.389324771
Atomization free energy at 298.15 K (kcal/mol): -1461.031087227