Molecule SMILES: c1c(nc(nc1N)F)N
Rotational constants A, B, C (GHz): 2.00914, 1.86633, 0.96842
Dipole moment mu (Debye): 4.9141
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1111.7286
Zero-point vibrational energy (Hartree): 0.103022
Internal energy at 0 K (Hartree): -474.239378
Internal energy at 298.15 K (Hartree): -474.231804
Enthalpy at 298.15 K (Hartree): -474.23086
Free energy at 298.15 K (Hartree): -474.271125
Heat capacity at 298.15 K (cal/mol K): 29.604
Atomization energy at 0 K (kcal/mol): -1441.231923259
Atomization energy at 298.15 K (kcal/mol): -1448.921418545
Atomization enthalpy at 298.15 K (kcal/mol): -1456.625346538
Atomization free energy at 298.15 K (kcal/mol): -1344.18075381