Molecule SMILES: c1c(cnc(c1F)O)N
Rotational constants A, B, C (GHz): 3.10734, 1.36549, 0.94958
Dipole moment mu (Debye): 3.0934
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2017
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1130.5898
Zero-point vibrational energy (Hartree): 0.101891
Internal energy at 0 K (Hartree): -478.030678
Internal energy at 298.15 K (Hartree): -478.023145
Enthalpy at 298.15 K (Hartree): -478.022201
Free energy at 298.15 K (Hartree): -478.062456
Heat capacity at 298.15 K (cal/mol K): 29.255
Atomization energy at 0 K (kcal/mol): -1471.1459047981
Atomization energy at 298.15 K (kcal/mol): -1478.861755462
Atomization enthalpy at 298.15 K (kcal/mol): -1486.565683455
Atomization free energy at 298.15 K (kcal/mol): -1374.474378294