Molecule SMILES: Cc1ccc(c(n1)F)N
Rotational constants A, B, C (GHz): 3.12008, 1.36475, 0.95591
Dipole moment mu (Debye): 3.0707
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1178.0879
Zero-point vibrational energy (Hartree): 0.124775
Internal energy at 0 K (Hartree): -442.107843
Internal energy at 298.15 K (Hartree): -442.09969
Enthalpy at 298.15 K (Hartree): -442.098745
Free energy at 298.15 K (Hartree): -442.140574
Heat capacity at 298.15 K (cal/mol K): 30.918
Atomization energy at 0 K (kcal/mol): -1655.9008696321
Atomization energy at 298.15 K (kcal/mol): -1665.0053977131
Atomization enthalpy at 298.15 K (kcal/mol): -1673.8946902071
Atomization free energy at 298.15 K (kcal/mol): -1546.7124211051