Molecule SMILES: c1c(c(cnc1N)F)O
Rotational constants A, B, C (GHz): 3.24703, 1.3413, 0.94992
Dipole moment mu (Debye): 1.4914
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1124.8612
Zero-point vibrational energy (Hartree): 0.102199
Internal energy at 0 K (Hartree): -478.034204
Internal energy at 298.15 K (Hartree): -478.026782
Enthalpy at 298.15 K (Hartree): -478.025838
Free energy at 298.15 K (Hartree): -478.065818
Heat capacity at 298.15 K (cal/mol K): 29.151
Atomization energy at 0 K (kcal/mol): -1473.358501532
Atomization energy at 298.15 K (kcal/mol): -1481.1440056951
Atomization enthalpy at 298.15 K (kcal/mol): -1488.847933688
Atomization free energy at 298.15 K (kcal/mol): -1376.584063552