Molecule SMILES: c1cnc(cn1)F
Rotational constants A, B, C (GHz): 6.0816, 2.76907, 1.90272
Dipole moment mu (Debye): 1.2151
Isotropic polarizability alpha (Bohr^3): 50.27
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 587.5551
Zero-point vibrational energy (Hartree): 0.068827
Internal energy at 0 K (Hartree): -363.508158
Internal energy at 298.15 K (Hartree): -363.503312
Enthalpy at 298.15 K (Hartree): -363.502368
Free energy at 298.15 K (Hartree): -363.53684
Heat capacity at 298.15 K (cal/mol K): 17.906
Atomization energy at 0 K (kcal/mol): -1087.974476691
Atomization energy at 298.15 K (kcal/mol): -1093.821605553
Atomization enthalpy at 298.15 K (kcal/mol): -1099.154804544
Atomization free energy at 298.15 K (kcal/mol): -1021.241404577