Molecule SMILES: c1cc(nc(c1F)N)O
Rotational constants A, B, C (GHz): 3.15466, 1.38514, 0.96314
Dipole moment mu (Debye): 1.5004
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1107.9444
Zero-point vibrational energy (Hartree): 0.102218
Internal energy at 0 K (Hartree): -478.045543
Internal energy at 298.15 K (Hartree): -478.03817
Enthalpy at 298.15 K (Hartree): -478.037226
Free energy at 298.15 K (Hartree): -478.0771
Heat capacity at 298.15 K (cal/mol K): 29.142
Atomization energy at 0 K (kcal/mol): -1480.473826083
Atomization energy at 298.15 K (kcal/mol): -1488.290078187
Atomization enthalpy at 298.15 K (kcal/mol): -1495.99400618
Atomization free energy at 298.15 K (kcal/mol): -1383.66362009