Molecule SMILES: c1nc(nc(n1)F)O
Rotational constants A, B, C (GHz): 4.1808, 2.01692, 1.36056
Dipole moment mu (Debye): 1.0952
Isotropic polarizability alpha (Bohr^3): 49.74
HOMO energy (Hartree): -0.295
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 776.6782
Zero-point vibrational energy (Hartree): 0.06283
Internal energy at 0 K (Hartree): -454.815631
Internal energy at 298.15 K (Hartree): -454.810069
Enthalpy at 298.15 K (Hartree): -454.809125
Free energy at 298.15 K (Hartree): -454.845564
Heat capacity at 298.15 K (cal/mol K): 20.415
Atomization energy at 0 K (kcal/mol): -1091.788476393
Atomization energy at 298.15 K (kcal/mol): -1097.185681302
Atomization enthalpy at 298.15 K (kcal/mol): -1102.518252784
Atomization free energy at 298.15 K (kcal/mol): -1022.834649928