Molecule SMILES: C(#N)c1nnc(o1)C#N
Rotational constants A, B, C (GHz): 5.93558, 1.00074, 0.85636
Dipole moment mu (Debye): 0.6476
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.3282
LUMO energy (Hartree): -0.1235
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1176.7364
Zero-point vibrational energy (Hartree): 0.043175
Internal energy at 0 K (Hartree): -446.533049
Internal energy at 298.15 K (Hartree): -446.52626
Enthalpy at 298.15 K (Hartree): -446.525315
Free energy at 298.15 K (Hartree): -446.564833
Heat capacity at 298.15 K (cal/mol K): 23.311
Atomization energy at 0 K (kcal/mol): -1095.591808442
Atomization energy at 298.15 K (kcal/mol): -1099.331134573
Atomization enthalpy at 298.15 K (kcal/mol): -1104.069455032
Atomization free energy at 298.15 K (kcal/mol): -1031.904037505