Molecule SMILES: c1cc(nc(c1O)F)N
Rotational constants A, B, C (GHz): 3.15956, 1.3909, 0.96656
Dipole moment mu (Debye): 2.0874
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.1995
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1114.9331
Zero-point vibrational energy (Hartree): 0.101953
Internal energy at 0 K (Hartree): -478.039928
Internal energy at 298.15 K (Hartree): -478.032439
Enthalpy at 298.15 K (Hartree): -478.031495
Free energy at 298.15 K (Hartree): -478.071583
Heat capacity at 298.15 K (cal/mol K): 29.358
Atomization energy at 0 K (kcal/mol): -1476.950363048
Atomization energy at 298.15 K (kcal/mol): -1484.693824108
Atomization enthalpy at 298.15 K (kcal/mol): -1492.3977521011
Atomization free energy at 298.15 K (kcal/mol): -1380.201652937