Molecule SMILES: Cn1nc(c(=O)nn1)F
Rotational constants A, B, C (GHz): 3.1356, 1.51022, 1.02591
Dipole moment mu (Debye): 5.4607
Isotropic polarizability alpha (Bohr^3): 63.14
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0792
HOMO-LUMO gap (Hartree): 0.174
Electronic spatial extent r2 (Bohr^2): 1045.7366
Zero-point vibrational energy (Hartree): 0.076295
Internal energy at 0 K (Hartree): -510.045715
Internal energy at 298.15 K (Hartree): -510.038223
Enthalpy at 298.15 K (Hartree): -510.037279
Free energy at 298.15 K (Hartree): -510.078354
Heat capacity at 298.15 K (cal/mol K): 26.452
Atomization energy at 0 K (kcal/mol): -1183.373414943
Atomization energy at 298.15 K (kcal/mol): -1189.33663297
Atomization enthalpy at 298.15 K (kcal/mol): -1195.854568953
Atomization free energy at 298.15 K (kcal/mol): -1099.996921622