Molecule SMILES: Cc1cc(nc(c1)F)N
Rotational constants A, B, C (GHz): 1.93203, 1.75299, 0.92489
Dipole moment mu (Debye): 3.3542
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1199.7002
Zero-point vibrational energy (Hartree): 0.124691
Internal energy at 0 K (Hartree): -442.117278
Internal energy at 298.15 K (Hartree): -442.109032
Enthalpy at 298.15 K (Hartree): -442.108088
Free energy at 298.15 K (Hartree): -442.151252
Heat capacity at 298.15 K (cal/mol K): 30.97
Atomization energy at 0 K (kcal/mol): -1661.821417047
Atomization energy at 298.15 K (kcal/mol): -1670.8675867911
Atomization enthalpy at 298.15 K (kcal/mol): -1679.7575067941
Atomization free energy at 298.15 K (kcal/mol): -1553.4129622071