Molecule SMILES: c1nc(nnn1)F
Rotational constants A, B, C (GHz): 6.53696, 2.91337, 2.01523
Dipole moment mu (Debye): 2.2694
Isotropic polarizability alpha (Bohr^3): 41.93
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): -0.1108
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 538.6213
Zero-point vibrational energy (Hartree): 0.043872
Internal energy at 0 K (Hartree): -395.551843
Internal energy at 298.15 K (Hartree): -395.547064
Enthalpy at 298.15 K (Hartree): -395.546119
Free energy at 298.15 K (Hartree): -395.580601
Heat capacity at 298.15 K (cal/mol K): 16.536
Atomization energy at 0 K (kcal/mol): -818.178864668
Atomization energy at 298.15 K (kcal/mol): -822.289676127
Atomization enthalpy at 298.15 K (kcal/mol): -826.436255599
Atomization free energy at 298.15 K (kcal/mol): -764.248231172