Molecule SMILES: c1cc(c(cc1O)F)N
Rotational constants A, B, C (GHz): 3.11677, 1.31288, 0.92475
Dipole moment mu (Debye): 1.1594
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.1894
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1166.2382
Zero-point vibrational energy (Hartree): 0.113117
Internal energy at 0 K (Hartree): -461.975283
Internal energy at 298.15 K (Hartree): -461.967455
Enthalpy at 298.15 K (Hartree): -461.966511
Free energy at 298.15 K (Hartree): -462.007207
Heat capacity at 298.15 K (cal/mol K): 30.737
Atomization energy at 0 K (kcal/mol): -1584.9892150871
Atomization energy at 298.15 K (kcal/mol): -1593.409130849
Atomization enthalpy at 298.15 K (kcal/mol): -1601.7060548471
Atomization free energy at 298.15 K (kcal/mol): -1482.03193093