Molecule SMILES: c1c(nc(nc1F)F)N
Rotational constants A, B, C (GHz): 2.00051, 1.83799, 0.95811
Dipole moment mu (Debye): 4.9897
Isotropic polarizability alpha (Bohr^3): 60.04
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1072.2575
Zero-point vibrational energy (Hartree): 0.0781
Internal energy at 0 K (Hartree): -518.135614
Internal energy at 298.15 K (Hartree): -518.128579
Enthalpy at 298.15 K (Hartree): -518.127635
Free energy at 298.15 K (Hartree): -518.167185
Heat capacity at 298.15 K (cal/mol K): 26.577
Atomization energy at 0 K (kcal/mol): -1291.8301879761
Atomization energy at 298.15 K (kcal/mol): -1298.080805125
Atomization enthalpy at 298.15 K (kcal/mol): -1304.5987411081
Atomization free energy at 298.15 K (kcal/mol): -1208.178845713