Molecule SMILES: c1c(cc(cc1O)F)N
Rotational constants A, B, C (GHz): 1.82905, 1.77793, 0.90226
Dipole moment mu (Debye): 1.4409
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1185.1364
Zero-point vibrational energy (Hartree): 0.113143
Internal energy at 0 K (Hartree): -461.980425
Internal energy at 298.15 K (Hartree): -461.972702
Enthalpy at 298.15 K (Hartree): -461.971758
Free energy at 298.15 K (Hartree): -462.012257
Heat capacity at 298.15 K (cal/mol K): 30.793
Atomization energy at 0 K (kcal/mol): -1588.2158663651
Atomization energy at 298.15 K (kcal/mol): -1596.7016705721
Atomization enthalpy at 298.15 K (kcal/mol): -1604.9985945701
Atomization free energy at 298.15 K (kcal/mol): -1485.20085138