Molecule SMILES: c1cnc(c(n1)N)F
Rotational constants A, B, C (GHz): 3.39202, 2.43241, 1.41768
Dipole moment mu (Debye): 1.9012
Isotropic polarizability alpha (Bohr^3): 60.65
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 783.4912
Zero-point vibrational energy (Hartree): 0.085729
Internal energy at 0 K (Hartree): -418.864429
Internal energy at 298.15 K (Hartree): -418.858219
Enthalpy at 298.15 K (Hartree): -418.857275
Free energy at 298.15 K (Hartree): -418.894622
Heat capacity at 298.15 K (cal/mol K): 23.883
Atomization energy at 0 K (kcal/mol): -1258.742893424
Atomization energy at 298.15 K (kcal/mol): -1265.511205498
Atomization enthalpy at 298.15 K (kcal/mol): -1272.02976899
Atomization free energy at 298.15 K (kcal/mol): -1176.837281199