Molecule SMILES: c1cc(c(c(c1)O)F)N
Rotational constants A, B, C (GHz): 2.29775, 1.84307, 1.02373
Dipole moment mu (Debye): 2.0859
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1076.3209
Zero-point vibrational energy (Hartree): 0.113479
Internal energy at 0 K (Hartree): -461.977327
Internal energy at 298.15 K (Hartree): -461.969623
Enthalpy at 298.15 K (Hartree): -461.968679
Free energy at 298.15 K (Hartree): -462.009047
Heat capacity at 298.15 K (cal/mol K): 30.548
Atomization energy at 0 K (kcal/mol): -1586.271843483
Atomization energy at 298.15 K (kcal/mol): -1594.7695703611
Atomization enthalpy at 298.15 K (kcal/mol): -1603.066494359
Atomization free energy at 298.15 K (kcal/mol): -1483.18654749