Molecule SMILES: c1c(nc(c(n1)N)F)N
Rotational constants A, B, C (GHz): 3.15723, 1.42932, 0.98571
Dipole moment mu (Debye): 2.2149
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 1102.3789
Zero-point vibrational energy (Hartree): 0.102433
Internal energy at 0 K (Hartree): -474.213431
Internal energy at 298.15 K (Hartree): -474.205803
Enthalpy at 298.15 K (Hartree): -474.204859
Free energy at 298.15 K (Hartree): -474.24522
Heat capacity at 298.15 K (cal/mol K): 29.696
Atomization energy at 0 K (kcal/mol): -1424.949947236
Atomization energy at 298.15 K (kcal/mol): -1432.605557036
Atomization enthalpy at 298.15 K (kcal/mol): -1440.309485029
Atomization free energy at 298.15 K (kcal/mol): -1327.925133165