Molecule SMILES: CN=c1cc([nH]cn1)F
Rotational constants A, B, C (GHz): 3.95831, 1.10979, 0.87142
Dipole moment mu (Debye): 4.6849
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1244.8638
Zero-point vibrational energy (Hartree): 0.112641
Internal energy at 0 K (Hartree): -458.120667
Internal energy at 298.15 K (Hartree): -458.112497
Enthalpy at 298.15 K (Hartree): -458.111553
Free energy at 298.15 K (Hartree): -458.153911
Heat capacity at 298.15 K (cal/mol K): 29.555
Atomization energy at 0 K (kcal/mol): -1515.3438737041
Atomization energy at 298.15 K (kcal/mol): -1523.5485538791
Atomization enthalpy at 298.15 K (kcal/mol): -1531.845477877
Atomization free energy at 298.15 K (kcal/mol): -1412.854711261