Molecule SMILES: CN1N=NC(F)=CC1=N
Rotational constants A, B, C (GHz): 3.36563, 1.39133, 0.99044
Dipole moment mu (Debye): 1.6905
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0761
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 1092.672
Zero-point vibrational energy (Hartree): 0.101145
Internal energy at 0 K (Hartree): -474.133054
Internal energy at 298.15 K (Hartree): -474.125623
Enthalpy at 298.15 K (Hartree): -474.124679
Free energy at 298.15 K (Hartree): -474.165064
Heat capacity at 298.15 K (cal/mol K): 27.831
Atomization energy at 0 K (kcal/mol): -1374.512656343
Atomization energy at 298.15 K (kcal/mol): -1382.291885416
Atomization enthalpy at 298.15 K (kcal/mol): -1389.995813409
Atomization free energy at 298.15 K (kcal/mol): -1277.626521761