Molecule SMILES: CN=c1c(ccc[nH]1)F
Rotational constants A, B, C (GHz): 2.46421, 1.60685, 0.97862
Dipole moment mu (Debye): 4.2181
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.1913
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1651
Electronic spatial extent r2 (Bohr^2): 1149.584
Zero-point vibrational energy (Hartree): 0.124867
Internal energy at 0 K (Hartree): -442.065564
Internal energy at 298.15 K (Hartree): -442.057658
Enthalpy at 298.15 K (Hartree): -442.056714
Free energy at 298.15 K (Hartree): -442.097955
Heat capacity at 298.15 K (cal/mol K): 30.029
Atomization energy at 0 K (kcal/mol): -1629.370416621
Atomization energy at 298.15 K (kcal/mol): -1638.6299394251
Atomization enthalpy at 298.15 K (kcal/mol): -1647.519859428
Atomization free energy at 298.15 K (kcal/mol): -1519.968615034