Molecule SMILES: c1cc(c(cc1O)N)F
Rotational constants A, B, C (GHz): 3.14349, 1.30904, 0.92497
Dipole moment mu (Debye): 1.1348
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1161.0027
Zero-point vibrational energy (Hartree): 0.113199
Internal energy at 0 K (Hartree): -461.977485
Internal energy at 298.15 K (Hartree): -461.969754
Enthalpy at 298.15 K (Hartree): -461.96881
Free energy at 298.15 K (Hartree): -462.009269
Heat capacity at 298.15 K (cal/mol K): 30.732
Atomization energy at 0 K (kcal/mol): -1586.3709899051
Atomization energy at 298.15 K (kcal/mol): -1594.8517740401
Atomization enthalpy at 298.15 K (kcal/mol): -1603.148698038
Atomization free energy at 298.15 K (kcal/mol): -1483.325854488