Molecule SMILES: c1cc(c(cc1F)O)N
Rotational constants A, B, C (GHz): 3.16442, 1.29395, 0.91931
Dipole moment mu (Debye): 2.0483
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.1906
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1162.2357
Zero-point vibrational energy (Hartree): 0.113184
Internal energy at 0 K (Hartree): -461.976456
Internal energy at 298.15 K (Hartree): -461.968695
Enthalpy at 298.15 K (Hartree): -461.967751
Free energy at 298.15 K (Hartree): -462.008295
Heat capacity at 298.15 K (cal/mol K): 30.689
Atomization energy at 0 K (kcal/mol): -1585.725283144
Atomization energy at 298.15 K (kcal/mol): -1594.1872420091
Atomization enthalpy at 298.15 K (kcal/mol): -1602.4841660071
Atomization free energy at 298.15 K (kcal/mol): -1482.714660722