Molecule SMILES: c1cnnc(n1)CC#N
Rotational constants A, B, C (GHz): 4.35169, 1.10536, 0.96552
Dipole moment mu (Debye): 4.1048
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0914
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 1155.6241
Zero-point vibrational energy (Hartree): 0.090765
Internal energy at 0 K (Hartree): -411.808319
Internal energy at 298.15 K (Hartree): -411.801046
Enthalpy at 298.15 K (Hartree): -411.800102
Free energy at 298.15 K (Hartree): -411.841431
Heat capacity at 298.15 K (cal/mol K): 25.693
Atomization energy at 0 K (kcal/mol): -1404.316823807
Atomization energy at 298.15 K (kcal/mol): -1411.307274067
Atomization enthalpy at 298.15 K (kcal/mol): -1418.418206055
Atomization free energy at 298.15 K (kcal/mol): -1314.97648495