Molecule SMILES: CC1=NOC(=N)C(F)=C1
Rotational constants A, B, C (GHz): 3.05518, 1.39843, 0.96508
Dipole moment mu (Debye): 3.5298
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0706
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 1134.4235
Zero-point vibrational energy (Hartree): 0.099448
Internal energy at 0 K (Hartree): -477.955824
Internal energy at 298.15 K (Hartree): -477.948047
Enthalpy at 298.15 K (Hartree): -477.947103
Free energy at 298.15 K (Hartree): -477.988323
Heat capacity at 298.15 K (cal/mol K): 28.853
Atomization energy at 0 K (kcal/mol): -1424.174346112
Atomization energy at 298.15 K (kcal/mol): -1431.73708458
Atomization enthalpy at 298.15 K (kcal/mol): -1439.4410125731
Atomization free energy at 298.15 K (kcal/mol): -1327.955253597