Molecule SMILES: c1cc(c(c(c1)F)N)O
Rotational constants A, B, C (GHz): 2.328, 1.79795, 1.01551
Dipole moment mu (Debye): 2.1832
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1075.127
Zero-point vibrational energy (Hartree): 0.113215
Internal energy at 0 K (Hartree): -461.97757
Internal energy at 298.15 K (Hartree): -461.969809
Enthalpy at 298.15 K (Hartree): -461.968865
Free energy at 298.15 K (Hartree): -462.009334
Heat capacity at 298.15 K (cal/mol K): 30.728
Atomization energy at 0 K (kcal/mol): -1586.42432817
Atomization energy at 298.15 K (kcal/mol): -1594.8862870351
Atomization enthalpy at 298.15 K (kcal/mol): -1603.183211033
Atomization free energy at 298.15 K (kcal/mol): -1483.3666425731