Molecule SMILES: c1c(nc(nc1F)N)F
Rotational constants A, B, C (GHz): 2.03085, 1.80554, 0.95592
Dipole moment mu (Debye): 1.6373
Isotropic polarizability alpha (Bohr^3): 60.39
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1071.7707
Zero-point vibrational energy (Hartree): 0.07795
Internal energy at 0 K (Hartree): -518.137029
Internal energy at 298.15 K (Hartree): -518.129921
Enthalpy at 298.15 K (Hartree): -518.128977
Free energy at 298.15 K (Hartree): -518.168697
Heat capacity at 298.15 K (cal/mol K): 26.722
Atomization energy at 0 K (kcal/mol): -1292.718113211
Atomization energy at 298.15 K (kcal/mol): -1298.922922203
Atomization enthalpy at 298.15 K (kcal/mol): -1305.440858186
Atomization free energy at 298.15 K (kcal/mol): -1209.127639321