Molecule SMILES: C#Cc1cnc(o1)C#N
Rotational constants A, B, C (GHz): 5.44664, 1.00036, 0.84514
Dipole moment mu (Debye): 4.9309
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0828
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 1229.435
Zero-point vibrational energy (Hartree): 0.065995
Internal energy at 0 K (Hartree): -414.411594
Internal energy at 298.15 K (Hartree): -414.404366
Enthalpy at 298.15 K (Hartree): -414.403421
Free energy at 298.15 K (Hartree): -414.443611
Heat capacity at 298.15 K (cal/mol K): 26.086
Atomization energy at 0 K (kcal/mol): -1316.586045535
Atomization energy at 298.15 K (kcal/mol): -1321.828255721
Atomization enthalpy at 298.15 K (kcal/mol): -1327.75256819
Atomization free energy at 298.15 K (kcal/mol): -1240.289736261