Molecule SMILES: c1ccn(c1)CC#N
Rotational constants A, B, C (GHz): 5.41924, 1.31188, 1.2468
Dipole moment mu (Debye): 3.2316
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 969.223
Zero-point vibrational energy (Hartree): 0.109062
Internal energy at 0 K (Hartree): -341.622653
Internal energy at 298.15 K (Hartree): -341.615678
Enthalpy at 298.15 K (Hartree): -341.614734
Free energy at 298.15 K (Hartree): -341.65489
Heat capacity at 298.15 K (cal/mol K): 25.277
Atomization energy at 0 K (kcal/mol): -1488.866131449
Atomization energy at 298.15 K (kcal/mol): -1496.932759644
Atomization enthalpy at 298.15 K (kcal/mol): -1504.637315146
Atomization free energy at 298.15 K (kcal/mol): -1395.349092688