Molecule SMILES: c1cnn(n1)CC#N
Rotational constants A, B, C (GHz): 5.7368, 1.37641, 1.31188
Dipole moment mu (Debye): 3.4886
Isotropic polarizability alpha (Bohr^3): 60.16
HOMO energy (Hartree): -0.2836
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 906.015
Zero-point vibrational energy (Hartree): 0.086345
Internal energy at 0 K (Hartree): -373.709126
Internal energy at 298.15 K (Hartree): -373.702566
Enthalpy at 298.15 K (Hartree): -373.701622
Free energy at 298.15 K (Hartree): -373.741142
Heat capacity at 298.15 K (cal/mol K): 22.559
Atomization energy at 0 K (kcal/mol): -1245.920374518
Atomization energy at 298.15 K (kcal/mol): -1252.469058442
Atomization enthalpy at 298.15 K (kcal/mol): -1258.987621934
Atomization free energy at 298.15 K (kcal/mol): -1165.019404202