Molecule SMILES: c1cc(nc(c1F)N)N
Rotational constants A, B, C (GHz): 3.14307, 1.37964, 0.96021
Dipole moment mu (Debye): 2.0373
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.1897
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1133.65
Zero-point vibrational energy (Hartree): 0.114296
Internal energy at 0 K (Hartree): -458.16332
Internal energy at 298.15 K (Hartree): -458.155579
Enthalpy at 298.15 K (Hartree): -458.154635
Free energy at 298.15 K (Hartree): -458.195097
Heat capacity at 298.15 K (cal/mol K): 30.782
Atomization energy at 0 K (kcal/mol): -1542.109015081
Atomization energy at 298.15 K (kcal/mol): -1550.582896617
Atomization enthalpy at 298.15 K (kcal/mol): -1558.879820615
Atomization free energy at 298.15 K (kcal/mol): -1438.699296935