Molecule SMILES: c1nc(=O)nc(o1)F
Rotational constants A, B, C (GHz): 4.26946, 2.00741, 1.36542
Dipole moment mu (Debye): 4.7063
Isotropic polarizability alpha (Bohr^3): 46.29
HOMO energy (Hartree): -0.2883
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 762.5277
Zero-point vibrational energy (Hartree): 0.049066
Internal energy at 0 K (Hartree): -474.664497
Internal energy at 298.15 K (Hartree): -474.658737
Enthalpy at 298.15 K (Hartree): -474.657793
Free energy at 298.15 K (Hartree): -474.695145
Heat capacity at 298.15 K (cal/mol K): 20.133
Atomization energy at 0 K (kcal/mol): -1009.221469682
Atomization energy at 298.15 K (kcal/mol): -1013.605875065
Atomization enthalpy at 298.15 K (kcal/mol): -1018.345450542
Atomization free energy at 298.15 K (kcal/mol): -947.453876285