Molecule SMILES: Cc1c(c(ncn1)F)F
Rotational constants A, B, C (GHz): 2.43627, 1.80596, 1.04382
Dipole moment mu (Debye): 1.8199
Isotropic polarizability alpha (Bohr^3): 63.04
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1030.1666
Zero-point vibrational energy (Hartree): 0.088365
Internal energy at 0 K (Hartree): -502.054087
Internal energy at 298.15 K (Hartree): -502.046547
Enthalpy at 298.15 K (Hartree): -502.045602
Free energy at 298.15 K (Hartree): -502.087242
Heat capacity at 298.15 K (cal/mol K): 26.824
Atomization energy at 0 K (kcal/mol): -1389.275433077
Atomization energy at 298.15 K (kcal/mol): -1396.098338434
Atomization enthalpy at 298.15 K (kcal/mol): -1403.208642913
Atomization free energy at 298.15 K (kcal/mol): -1300.2406911031