Molecule SMILES: c1c(cnc(c1O)N)F
Rotational constants A, B, C (GHz): 3.19414, 1.33544, 0.94243
Dipole moment mu (Debye): 2.9342
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1123.7971
Zero-point vibrational energy (Hartree): 0.101711
Internal energy at 0 K (Hartree): -478.03049
Internal energy at 298.15 K (Hartree): -478.022962
Enthalpy at 298.15 K (Hartree): -478.022018
Free energy at 298.15 K (Hartree): -478.062178
Heat capacity at 298.15 K (cal/mol K): 29.522
Atomization energy at 0 K (kcal/mol): -1471.027933106
Atomization energy at 298.15 K (kcal/mol): -1478.746921315
Atomization enthalpy at 298.15 K (kcal/mol): -1486.450849308
Atomization free energy at 298.15 K (kcal/mol): -1374.299930792