Molecule SMILES: CNc1conc1C#N
Rotational constants A, B, C (GHz): 2.20906, 1.58798, 0.93123
Dipole moment mu (Debye): 5.5026
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 1174.7176
Zero-point vibrational energy (Hartree): 0.101543
Internal energy at 0 K (Hartree): -432.857858
Internal energy at 298.15 K (Hartree): -432.84974
Enthalpy at 298.15 K (Hartree): -432.848796
Free energy at 298.15 K (Hartree): -432.890985
Heat capacity at 298.15 K (cal/mol K): 28.976
Atomization energy at 0 K (kcal/mol): -1447.331310739
Atomization energy at 298.15 K (kcal/mol): -1454.680068638
Atomization enthalpy at 298.15 K (kcal/mol): -1462.383996631
Atomization free energy at 298.15 K (kcal/mol): -1351.366986878