Molecule SMILES: CNc1cnccc1F
Rotational constants A, B, C (GHz): 2.52475, 1.54321, 0.96584
Dipole moment mu (Debye): 2.5163
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1160.2098
Zero-point vibrational energy (Hartree): 0.125581
Internal energy at 0 K (Hartree): -442.084706
Internal energy at 298.15 K (Hartree): -442.076798
Enthalpy at 298.15 K (Hartree): -442.075854
Free energy at 298.15 K (Hartree): -442.117245
Heat capacity at 298.15 K (cal/mol K): 29.669
Atomization energy at 0 K (kcal/mol): -1641.382193899
Atomization energy at 298.15 K (kcal/mol): -1650.640461685
Atomization enthalpy at 298.15 K (kcal/mol): -1659.530381688
Atomization free energy at 298.15 K (kcal/mol): -1532.073263644