Molecule SMILES: CC1=NOC(F)=NC1=N
Rotational constants A, B, C (GHz): 3.27633, 1.41862, 0.99601
Dipole moment mu (Debye): 0.753
Isotropic polarizability alpha (Bohr^3): 64.5
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.0672
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1079.5259
Zero-point vibrational energy (Hartree): 0.088349
Internal energy at 0 K (Hartree): -494.023067
Internal energy at 298.15 K (Hartree): -494.015559
Enthalpy at 298.15 K (Hartree): -494.014614
Free energy at 298.15 K (Hartree): -494.055451
Heat capacity at 298.15 K (cal/mol K): 27.424
Atomization energy at 0 K (kcal/mol): -1317.7657624551
Atomization energy at 298.15 K (kcal/mol): -1324.6081205911
Atomization enthalpy at 298.15 K (kcal/mol): -1331.71842507
Atomization free energy at 298.15 K (kcal/mol): -1227.851880372