Molecule SMILES: Cc1cc(c(cn1)N)F
Rotational constants A, B, C (GHz): 3.14041, 1.32504, 0.93812
Dipole moment mu (Debye): 1.7754
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1192.7572
Zero-point vibrational energy (Hartree): 0.124544
Internal energy at 0 K (Hartree): -442.099524
Internal energy at 298.15 K (Hartree): -442.091206
Enthalpy at 298.15 K (Hartree): -442.090262
Free energy at 298.15 K (Hartree): -442.133083
Heat capacity at 298.15 K (cal/mol K): 31.02
Atomization energy at 0 K (kcal/mol): -1650.680622261
Atomization energy at 298.15 K (kcal/mol): -1659.6816113571
Atomization enthalpy at 298.15 K (kcal/mol): -1668.57153136
Atomization free energy at 298.15 K (kcal/mol): -1542.011751186