Molecule SMILES: Cn1c(nc(=O)nn1)F
Rotational constants A, B, C (GHz): 3.26568, 1.49951, 1.03715
Dipole moment mu (Debye): 6.3751
Isotropic polarizability alpha (Bohr^3): 60.93
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0887
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1030.9164
Zero-point vibrational energy (Hartree): 0.076177
Internal energy at 0 K (Hartree): -510.079836
Internal energy at 298.15 K (Hartree): -510.072179
Enthalpy at 298.15 K (Hartree): -510.071235
Free energy at 298.15 K (Hartree): -510.113381
Heat capacity at 298.15 K (cal/mol K): 26.523
Atomization energy at 0 K (kcal/mol): -1204.784649532
Atomization energy at 298.15 K (kcal/mol): -1210.644328574
Atomization enthalpy at 298.15 K (kcal/mol): -1217.162264557
Atomization free energy at 298.15 K (kcal/mol): -1121.976679365