Molecule SMILES: c1cnc([nH]1)CC#N
Rotational constants A, B, C (GHz): 6.14356, 1.41373, 1.15744
Dipole moment mu (Debye): 1.2681
Isotropic polarizability alpha (Bohr^3): 63.13
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 949.0782
Zero-point vibrational energy (Hartree): 0.097919
Internal energy at 0 K (Hartree): -357.698499
Internal energy at 298.15 K (Hartree): -357.691634
Enthalpy at 298.15 K (Hartree): -357.69069
Free energy at 298.15 K (Hartree): -357.731445
Heat capacity at 298.15 K (cal/mol K): 24.32
Atomization energy at 0 K (kcal/mol): -1387.856007719
Atomization energy at 298.15 K (kcal/mol): -1395.102481651
Atomization enthalpy at 298.15 K (kcal/mol): -1402.214041148
Atomization free energy at 298.15 K (kcal/mol): -1301.161246806