Molecule SMILES: CNc1cccnc1F
Rotational constants A, B, C (GHz): 2.62462, 1.52787, 0.97362
Dipole moment mu (Debye): 3.5966
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1155.384
Zero-point vibrational energy (Hartree): 0.125604
Internal energy at 0 K (Hartree): -442.093682
Internal energy at 298.15 K (Hartree): -442.085794
Enthalpy at 298.15 K (Hartree): -442.08485
Free energy at 298.15 K (Hartree): -442.126202
Heat capacity at 298.15 K (cal/mol K): 29.652
Atomization energy at 0 K (kcal/mol): -1647.014714683
Atomization energy at 298.15 K (kcal/mol): -1656.2855326491
Atomization enthalpy at 298.15 K (kcal/mol): -1665.175452652
Atomization free energy at 298.15 K (kcal/mol): -1537.693861757