Molecule SMILES: Cc1cc(nc(n1)N)F
Rotational constants A, B, C (GHz): 2.0203, 1.79094, 0.95523
Dipole moment mu (Debye): 1.8256
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1152.0436
Zero-point vibrational energy (Hartree): 0.113177
Internal energy at 0 K (Hartree): -458.179726
Internal energy at 298.15 K (Hartree): -458.171651
Enthalpy at 298.15 K (Hartree): -458.170707
Free energy at 298.15 K (Hartree): -458.212704
Heat capacity at 298.15 K (cal/mol K): 29.991
Atomization energy at 0 K (kcal/mol): -1552.403927735
Atomization energy at 298.15 K (kcal/mol): -1560.6682212651
Atomization enthalpy at 298.15 K (kcal/mol): -1568.9651452631
Atomization free energy at 298.15 K (kcal/mol): -1449.747847898