Molecule SMILES: Cc1cnc(nc1C)F
Rotational constants A, B, C (GHz): 3.0783, 1.37318, 0.96085
Dipole moment mu (Debye): 4.2032
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1165.7698
Zero-point vibrational energy (Hartree): 0.124136
Internal energy at 0 K (Hartree): -442.111836
Internal energy at 298.15 K (Hartree): -442.103746
Enthalpy at 298.15 K (Hartree): -442.102802
Free energy at 298.15 K (Hartree): -442.144601
Heat capacity at 298.15 K (cal/mol K): 29.761
Atomization energy at 0 K (kcal/mol): -1658.406513069
Atomization energy at 298.15 K (kcal/mol): -1667.5505742171
Atomization enthalpy at 298.15 K (kcal/mol): -1676.44049422
Atomization free energy at 298.15 K (kcal/mol): -1549.2393998481