Molecule SMILES: Cc1cnc(nc1N)F
Rotational constants A, B, C (GHz): 3.17868, 1.38749, 0.97208
Dipole moment mu (Debye): 5.1491
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1129.4917
Zero-point vibrational energy (Hartree): 0.113796
Internal energy at 0 K (Hartree): -458.174521
Internal energy at 298.15 K (Hartree): -458.166728
Enthalpy at 298.15 K (Hartree): -458.165783
Free energy at 298.15 K (Hartree): -458.206638
Heat capacity at 298.15 K (cal/mol K): 29.569
Atomization energy at 0 K (kcal/mol): -1549.1377433901
Atomization energy at 298.15 K (kcal/mol): -1557.578994458
Atomization enthalpy at 298.15 K (kcal/mol): -1565.875290947
Atomization free energy at 298.15 K (kcal/mol): -1445.941378304