Molecule SMILES: c1c(c(c(cn1)F)N)O
Rotational constants A, B, C (GHz): 2.35421, 1.82315, 1.02826
Dipole moment mu (Debye): 3.0103
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1047.0732
Zero-point vibrational energy (Hartree): 0.101861
Internal energy at 0 K (Hartree): -478.026166
Internal energy at 298.15 K (Hartree): -478.018576
Enthalpy at 298.15 K (Hartree): -478.017632
Free energy at 298.15 K (Hartree): -478.057864
Heat capacity at 298.15 K (cal/mol K): 29.505
Atomization energy at 0 K (kcal/mol): -1468.31458419
Atomization energy at 298.15 K (kcal/mol): -1475.994666841
Atomization enthalpy at 298.15 K (kcal/mol): -1483.698594834
Atomization free energy at 298.15 K (kcal/mol): -1371.592856966