Molecule SMILES: c1cnc([nH]1)C#N
Rotational constants A, B, C (GHz): 9.3393, 2.06141, 1.68868
Dipole moment mu (Debye): 5.4748
Isotropic polarizability alpha (Bohr^3): 56.52
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 661.5936
Zero-point vibrational energy (Hartree): 0.06991
Internal energy at 0 K (Hartree): -318.406529
Internal energy at 298.15 K (Hartree): -318.401195
Enthalpy at 298.15 K (Hartree): -318.400251
Free energy at 298.15 K (Hartree): -318.435662
Heat capacity at 298.15 K (cal/mol K): 19.197
Atomization energy at 0 K (kcal/mol): -1108.832875851
Atomization energy at 298.15 K (kcal/mol): -1114.373780321
Atomization enthalpy at 298.15 K (kcal/mol): -1119.706979312
Atomization free energy at 298.15 K (kcal/mol): -1042.243503298