Molecule SMILES: c1c(c(c(nn1)N)F)O
Rotational constants A, B, C (GHz): 2.38074, 1.87956, 1.05111
Dipole moment mu (Debye): 4.1485
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1021.0967
Zero-point vibrational energy (Hartree): 0.089644
Internal energy at 0 K (Hartree): -494.048721
Internal energy at 298.15 K (Hartree): -494.04129
Enthalpy at 298.15 K (Hartree): -494.040346
Free energy at 298.15 K (Hartree): -494.080373
Heat capacity at 298.15 K (cal/mol K): 28.558
Atomization energy at 0 K (kcal/mol): -1333.863878341
Atomization energy at 298.15 K (kcal/mol): -1340.75455467
Atomization enthalpy at 298.15 K (kcal/mol): -1347.865486658
Atomization free energy at 298.15 K (kcal/mol): -1243.49065967