Molecule SMILES: Cc1c(ccc(n1)N)F
Rotational constants A, B, C (GHz): 3.04421, 1.36938, 0.95082
Dipole moment mu (Debye): 2.1144
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1168.6116
Zero-point vibrational energy (Hartree): 0.124577
Internal energy at 0 K (Hartree): -442.106923
Internal energy at 298.15 K (Hartree): -442.09871
Enthalpy at 298.15 K (Hartree): -442.097765
Free energy at 298.15 K (Hartree): -442.139969
Heat capacity at 298.15 K (cal/mol K): 31.04
Atomization energy at 0 K (kcal/mol): -1655.323561352
Atomization energy at 298.15 K (kcal/mol): -1664.390438893
Atomization enthalpy at 298.15 K (kcal/mol): -1673.279731387
Atomization free energy at 298.15 K (kcal/mol): -1546.33277816