Molecule SMILES: c1c(c(cnc1O)N)F
Rotational constants A, B, C (GHz): 3.19787, 1.34904, 0.94977
Dipole moment mu (Debye): 1.9804
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2035
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1125.56
Zero-point vibrational energy (Hartree): 0.102105
Internal energy at 0 K (Hartree): -478.036714
Internal energy at 298.15 K (Hartree): -478.029238
Enthalpy at 298.15 K (Hartree): -478.028294
Free energy at 298.15 K (Hartree): -478.068434
Heat capacity at 298.15 K (cal/mol K): 29.091
Atomization energy at 0 K (kcal/mol): -1474.9335491221
Atomization energy at 298.15 K (kcal/mol): -1482.685167799
Atomization enthalpy at 298.15 K (kcal/mol): -1490.389095792
Atomization free energy at 298.15 K (kcal/mol): -1378.225627096