Molecule SMILES: c1cc(nc(c1F)O)N
Rotational constants A, B, C (GHz): 3.13413, 1.38798, 0.96271
Dipole moment mu (Debye): 3.1824
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1113.8893
Zero-point vibrational energy (Hartree): 0.102135
Internal energy at 0 K (Hartree): -478.041144
Internal energy at 298.15 K (Hartree): -478.033738
Enthalpy at 298.15 K (Hartree): -478.032794
Free energy at 298.15 K (Hartree): -478.072764
Heat capacity at 298.15 K (cal/mol K): 29.134
Atomization energy at 0 K (kcal/mol): -1477.713413992
Atomization energy at 298.15 K (kcal/mol): -1485.5089582991
Atomization enthalpy at 298.15 K (kcal/mol): -1493.2128862921
Atomization free energy at 298.15 K (kcal/mol): -1380.942741066