Molecule SMILES: CNc1ccnc(n1)F
Rotational constants A, B, C (GHz): 3.79799, 1.15368, 0.88985
Dipole moment mu (Debye): 5.2781
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1224.8805
Zero-point vibrational energy (Hartree): 0.114145
Internal energy at 0 K (Hartree): -458.163157
Internal energy at 298.15 K (Hartree): -458.155308
Enthalpy at 298.15 K (Hartree): -458.154364
Free energy at 298.15 K (Hartree): -458.196071
Heat capacity at 298.15 K (cal/mol K): 28.477
Atomization energy at 0 K (kcal/mol): -1542.006731114
Atomization energy at 298.15 K (kcal/mol): -1550.412841678
Atomization enthalpy at 298.15 K (kcal/mol): -1558.709765676
Atomization free energy at 298.15 K (kcal/mol): -1439.310490701