Molecule SMILES: c1nc(c(c(n1)F)F)N
Rotational constants A, B, C (GHz): 2.45508, 1.84639, 1.05417
Dipole moment mu (Debye): 3.3953
Isotropic polarizability alpha (Bohr^3): 60.39
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 994.4595
Zero-point vibrational energy (Hartree): 0.078065
Internal energy at 0 K (Hartree): -518.114048
Internal energy at 298.15 K (Hartree): -518.106908
Enthalpy at 298.15 K (Hartree): -518.105964
Free energy at 298.15 K (Hartree): -518.145629
Heat capacity at 298.15 K (cal/mol K): 26.757
Atomization energy at 0 K (kcal/mol): -1278.297328882
Atomization energy at 298.15 K (kcal/mol): -1284.482057586
Atomization enthalpy at 298.15 K (kcal/mol): -1290.999993569
Atomization free energy at 298.15 K (kcal/mol): -1194.652261709