Molecule SMILES: C#Cc1cnc(o1)CN
Rotational constants A, B, C (GHz): 6.20114, 0.88611, 0.78215
Dipole moment mu (Debye): 1.2334
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1394.8948
Zero-point vibrational energy (Hartree): 0.113003
Internal energy at 0 K (Hartree): -416.803646
Internal energy at 298.15 K (Hartree): -416.795188
Enthalpy at 298.15 K (Hartree): -416.794243
Free energy at 298.15 K (Hartree): -416.837332
Heat capacity at 298.15 K (cal/mol K): 30.495
Atomization energy at 0 K (kcal/mol): -1561.916964175
Atomization energy at 298.15 K (kcal/mol): -1569.941549267
Atomization enthalpy at 298.15 K (kcal/mol): -1578.237845756
Atomization free energy at 298.15 K (kcal/mol): -1459.926043878