Molecule SMILES: c1c(c(c(cn1)F)O)N
Rotational constants A, B, C (GHz): 2.35932, 1.8284, 1.03106
Dipole moment mu (Debye): 2.7644
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1047.7733
Zero-point vibrational energy (Hartree): 0.102016
Internal energy at 0 K (Hartree): -478.024902
Internal energy at 298.15 K (Hartree): -478.017372
Enthalpy at 298.15 K (Hartree): -478.016428
Free energy at 298.15 K (Hartree): -478.056559
Heat capacity at 298.15 K (cal/mol K): 29.31
Atomization energy at 0 K (kcal/mol): -1467.521412814
Atomization energy at 298.15 K (kcal/mol): -1475.239146005
Atomization enthalpy at 298.15 K (kcal/mol): -1482.943073998
Atomization free energy at 298.15 K (kcal/mol): -1370.773957721