Molecule SMILES: c1c(c(on1)N)CC#N
Rotational constants A, B, C (GHz): 3.39382, 1.28329, 0.97093
Dipole moment mu (Debye): 1.671
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1126.1648
Zero-point vibrational energy (Hartree): 0.101946
Internal energy at 0 K (Hartree): -432.877968
Internal energy at 298.15 K (Hartree): -432.870037
Enthalpy at 298.15 K (Hartree): -432.869093
Free energy at 298.15 K (Hartree): -432.910948
Heat capacity at 298.15 K (cal/mol K): 28.948
Atomization energy at 0 K (kcal/mol): -1459.950516729
Atomization energy at 298.15 K (kcal/mol): -1467.4166188111
Atomization enthalpy at 298.15 K (kcal/mol): -1475.120546804
Atomization free energy at 298.15 K (kcal/mol): -1363.893949045