Molecule SMILES: c1(nc(=O)onn1)F
Rotational constants A, B, C (GHz): 4.22229, 2.0445, 1.37749
Dipole moment mu (Debye): 2.0358
Isotropic polarizability alpha (Bohr^3): 44.2
HOMO energy (Hartree): -0.3096
LUMO energy (Hartree): -0.1434
HOMO-LUMO gap (Hartree): 0.1662
Electronic spatial extent r2 (Bohr^2): 745.0863
Zero-point vibrational energy (Hartree): 0.035271
Internal energy at 0 K (Hartree): -490.645791
Internal energy at 298.15 K (Hartree): -490.639942
Enthalpy at 298.15 K (Hartree): -490.638997
Free energy at 298.15 K (Hartree): -490.676498
Heat capacity at 298.15 K (cal/mol K): 20.219
Atomization energy at 0 K (kcal/mol): -848.879114984
Atomization energy at 298.15 K (kcal/mol): -852.318491813
Atomization enthalpy at 298.15 K (kcal/mol): -856.464443776
Atomization free energy at 298.15 K (kcal/mol): -793.525918585