Molecule SMILES: Cc1c(cc(cn1)F)N
Rotational constants A, B, C (GHz): 3.1101, 1.31934, 0.93248
Dipole moment mu (Debye): 3.3823
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1180.5026
Zero-point vibrational energy (Hartree): 0.124811
Internal energy at 0 K (Hartree): -442.098139
Internal energy at 298.15 K (Hartree): -442.090186
Enthalpy at 298.15 K (Hartree): -442.089242
Free energy at 298.15 K (Hartree): -442.13029
Heat capacity at 298.15 K (cal/mol K): 30.894
Atomization energy at 0 K (kcal/mol): -1649.811522296
Atomization energy at 298.15 K (kcal/mol): -1659.0415521771
Atomization enthalpy at 298.15 K (kcal/mol): -1667.93147218
Atomization free energy at 298.15 K (kcal/mol): -1540.259118549