Molecule SMILES: Cc1ccc(cc1N)N
Rotational constants A, B, C (GHz): 3.05822, 1.3089, 0.92357
Dipole moment mu (Debye): 1.1192
Isotropic polarizability alpha (Bohr^3): 89.8
HOMO energy (Hartree): -0.1811
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1263.2441
Zero-point vibrational energy (Hartree): 0.161288
Internal energy at 0 K (Hartree): -382.146577
Internal energy at 298.15 K (Hartree): -382.137815
Enthalpy at 298.15 K (Hartree): -382.136871
Free energy at 298.15 K (Hartree): -382.179169
Heat capacity at 298.15 K (cal/mol K): 34.853
Atomization energy at 0 K (kcal/mol): -1913.099865989
Atomization energy at 298.15 K (kcal/mol): -1924.4885268301
Atomization enthalpy at 298.15 K (kcal/mol): -1935.157434848
Atomization free energy at 298.15 K (kcal/mol): -1783.9365509741