Molecule SMILES: CN=c1cc[nH]cc1F
Rotational constants A, B, C (GHz): 2.49787, 1.542, 0.95915
Dipole moment mu (Debye): 5.748
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1167.3753
Zero-point vibrational energy (Hartree): 0.124804
Internal energy at 0 K (Hartree): -442.056002
Internal energy at 298.15 K (Hartree): -442.047904
Enthalpy at 298.15 K (Hartree): -442.04696
Free energy at 298.15 K (Hartree): -442.088641
Heat capacity at 298.15 K (cal/mol K): 30.438
Atomization energy at 0 K (kcal/mol): -1623.370175563
Atomization energy at 298.15 K (kcal/mol): -1632.5092166391
Atomization enthalpy at 298.15 K (kcal/mol): -1641.399136642
Atomization free energy at 298.15 K (kcal/mol): -1514.123996208