Molecule SMILES: c1ccc(c(c1)C#N)N
Rotational constants A, B, C (GHz): 2.99988, 1.51208, 1.00593
Dipole moment mu (Debye): 4.1713
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1103.7303
Zero-point vibrational energy (Hartree): 0.115662
Internal energy at 0 K (Hartree): -379.762421
Internal energy at 298.15 K (Hartree): -379.754917
Enthalpy at 298.15 K (Hartree): -379.753973
Free energy at 298.15 K (Hartree): -379.79419
Heat capacity at 298.15 K (cal/mol K): 29.205
Atomization energy at 0 K (kcal/mol): -1672.7237584131
Atomization energy at 298.15 K (kcal/mol): -1681.3476146
Atomization enthalpy at 298.15 K (kcal/mol): -1689.644538598
Atomization free energy at 298.15 K (kcal/mol): -1569.7859270351