Molecule SMILES: c1c(cc(nc1O)F)N
Rotational constants A, B, C (GHz): 1.95437, 1.79732, 0.9368
Dipole moment mu (Debye): 3.3849
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1135.7643
Zero-point vibrational energy (Hartree): 0.102299
Internal energy at 0 K (Hartree): -478.053159
Internal energy at 298.15 K (Hartree): -478.0458
Enthalpy at 298.15 K (Hartree): -478.044855
Free energy at 298.15 K (Hartree): -478.084757
Heat capacity at 298.15 K (cal/mol K): 29.105
Atomization energy at 0 K (kcal/mol): -1485.252934627
Atomization energy at 298.15 K (kcal/mol): -1493.077971857
Atomization enthalpy at 298.15 K (kcal/mol): -1500.781272341
Atomization free energy at 298.15 K (kcal/mol): -1388.468456503