Molecule SMILES: NC1=CC(=N)C(F)=CN1
Rotational constants A, B, C (GHz): 3.19426, 1.32913, 0.94063
Dipole moment mu (Debye): 6.0203
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1151.0026
Zero-point vibrational energy (Hartree): 0.114583
Internal energy at 0 K (Hartree): -458.122502
Internal energy at 298.15 K (Hartree): -458.114771
Enthalpy at 298.15 K (Hartree): -458.113827
Free energy at 298.15 K (Hartree): -458.154454
Heat capacity at 298.15 K (cal/mol K): 30.253
Atomization energy at 0 K (kcal/mol): -1516.495352719
Atomization energy at 298.15 K (kcal/mol): -1524.9755093451
Atomization enthalpy at 298.15 K (kcal/mol): -1533.272433343
Atomization free energy at 298.15 K (kcal/mol): -1413.195448648