Molecule SMILES: c1cnc(nc1N)F
Rotational constants A, B, C (GHz): 3.91927, 1.982, 1.31683
Dipole moment mu (Debye): 4.9146
Isotropic polarizability alpha (Bohr^3): 59.24
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 830.3334
Zero-point vibrational energy (Hartree): 0.086024
Internal energy at 0 K (Hartree): -418.880429
Internal energy at 298.15 K (Hartree): -418.874174
Enthalpy at 298.15 K (Hartree): -418.87323
Free energy at 298.15 K (Hartree): -418.910734
Heat capacity at 298.15 K (cal/mol K): 23.778
Atomization energy at 0 K (kcal/mol): -1268.783037424
Atomization energy at 298.15 K (kcal/mol): -1275.523111593
Atomization enthalpy at 298.15 K (kcal/mol): -1282.041675085
Atomization free energy at 298.15 K (kcal/mol): -1186.947706207