Molecule SMILES: c1nc(c(c(n1)N)F)N
Rotational constants A, B, C (GHz): 2.43684, 1.87537, 1.06094
Dipole moment mu (Debye): 2.3522
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1031.674
Zero-point vibrational energy (Hartree): 0.103023
Internal energy at 0 K (Hartree): -474.221145
Internal energy at 298.15 K (Hartree): -474.213476
Enthalpy at 298.15 K (Hartree): -474.212532
Free energy at 298.15 K (Hartree): -474.252908
Heat capacity at 298.15 K (cal/mol K): 29.723
Atomization energy at 0 K (kcal/mol): -1429.790551662
Atomization energy at 298.15 K (kcal/mol): -1437.420433593
Atomization enthalpy at 298.15 K (kcal/mol): -1445.124361586
Atomization free energy at 298.15 K (kcal/mol): -1332.749422357