Molecule SMILES: c1cc(c(c(c1)F)O)N
Rotational constants A, B, C (GHz): 2.33323, 1.80516, 1.01873
Dipole moment mu (Debye): 1.3805
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.1975
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1075.1875
Zero-point vibrational energy (Hartree): 0.113379
Internal energy at 0 K (Hartree): -461.977838
Internal energy at 298.15 K (Hartree): -461.970132
Enthalpy at 298.15 K (Hartree): -461.969188
Free energy at 298.15 K (Hartree): -462.009544
Heat capacity at 298.15 K (cal/mol K): 30.621
Atomization energy at 0 K (kcal/mol): -1586.5925005821
Atomization energy at 298.15 K (kcal/mol): -1595.088972442
Atomization enthalpy at 298.15 K (kcal/mol): -1603.38589644
Atomization free energy at 298.15 K (kcal/mol): -1483.498419463