Molecule SMILES: c1nc(c(c(n1)F)N)N
Rotational constants A, B, C (GHz): 2.46129, 1.84329, 1.05753
Dipole moment mu (Debye): 3.6629
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1027.8981
Zero-point vibrational energy (Hartree): 0.103576
Internal energy at 0 K (Hartree): -474.219489
Internal energy at 298.15 K (Hartree): -474.212052
Enthalpy at 298.15 K (Hartree): -474.211108
Free energy at 298.15 K (Hartree): -474.251167
Heat capacity at 298.15 K (cal/mol K): 28.692
Atomization energy at 0 K (kcal/mol): -1428.751396758
Atomization energy at 298.15 K (kcal/mol): -1436.5268607771
Atomization enthalpy at 298.15 K (kcal/mol): -1444.23078877
Atomization free energy at 298.15 K (kcal/mol): -1331.656929188