Molecule SMILES: CC1=C(F)C=NOC1=N
Rotational constants A, B, C (GHz): 2.30097, 1.85122, 1.03234
Dipole moment mu (Debye): 1.9983
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0734
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 1055.0053
Zero-point vibrational energy (Hartree): 0.099563
Internal energy at 0 K (Hartree): -477.957548
Internal energy at 298.15 K (Hartree): -477.949745
Enthalpy at 298.15 K (Hartree): -477.948801
Free energy at 298.15 K (Hartree): -477.990065
Heat capacity at 298.15 K (cal/mol K): 28.754
Atomization energy at 0 K (kcal/mol): -1425.256171628
Atomization energy at 298.15 K (kcal/mol): -1432.8025948621
Atomization enthalpy at 298.15 K (kcal/mol): -1440.5065228551
Atomization free energy at 298.15 K (kcal/mol): -1329.0483742751