Molecule SMILES: NC1=CC(=N)NC(F)=N1
Rotational constants A, B, C (GHz): 1.96566, 1.88509, 0.96275
Dipole moment mu (Debye): 1.7778
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1114.5402
Zero-point vibrational energy (Hartree): 0.102789
Internal energy at 0 K (Hartree): -474.207133
Internal energy at 298.15 K (Hartree): -474.199646
Enthalpy at 298.15 K (Hartree): -474.198702
Free energy at 298.15 K (Hartree): -474.238964
Heat capacity at 298.15 K (cal/mol K): 29.21
Atomization energy at 0 K (kcal/mol): -1420.997895554
Atomization energy at 298.15 K (kcal/mol): -1428.741984123
Atomization enthalpy at 298.15 K (kcal/mol): -1436.4459121161
Atomization free energy at 298.15 K (kcal/mol): -1323.999436861