Molecule SMILES: c1c(nnc(n1)F)N
Rotational constants A, B, C (GHz): 6.106, 1.61009, 1.27536
Dipole moment mu (Debye): 4.8184
Isotropic polarizability alpha (Bohr^3): 56.32
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0775
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 839.7227
Zero-point vibrational energy (Hartree): 0.073088
Internal energy at 0 K (Hartree): -434.880066
Internal energy at 298.15 K (Hartree): -434.873907
Enthalpy at 298.15 K (Hartree): -434.872963
Free energy at 298.15 K (Hartree): -434.91037
Heat capacity at 298.15 K (cal/mol K): 23.135
Atomization energy at 0 K (kcal/mol): -1119.951080313
Atomization energy at 298.15 K (kcal/mol): -1125.862215093
Atomization enthalpy at 298.15 K (kcal/mol): -1131.78778258
Atomization free energy at 298.15 K (kcal/mol): -1044.492495554