Molecule SMILES: c1c(noc(=O)n1)F
Rotational constants A, B, C (GHz): 5.91029, 1.65164, 1.2909
Dipole moment mu (Debye): 3.8771
Isotropic polarizability alpha (Bohr^3): 48.1
HOMO energy (Hartree): -0.2963
LUMO energy (Hartree): -0.1267
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 798.2134
Zero-point vibrational energy (Hartree): 0.047555
Internal energy at 0 K (Hartree): -474.601802
Internal energy at 298.15 K (Hartree): -474.595891
Enthalpy at 298.15 K (Hartree): -474.594947
Free energy at 298.15 K (Hartree): -474.632547
Heat capacity at 298.15 K (cal/mol K): 21.005
Atomization energy at 0 K (kcal/mol): -969.879792927
Atomization energy at 298.15 K (kcal/mol): -974.169444451
Atomization enthalpy at 298.15 K (kcal/mol): -978.909019928
Atomization free energy at 298.15 K (kcal/mol): -908.173067903