Molecule SMILES: CN=C1OC=C(F)C=N1
Rotational constants A, B, C (GHz): 4.90774, 1.05625, 0.8739
Dipole moment mu (Debye): 3.1073
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0757
HOMO-LUMO gap (Hartree): 0.1534
Electronic spatial extent r2 (Bohr^2): 1225.8007
Zero-point vibrational energy (Hartree): 0.099453
Internal energy at 0 K (Hartree): -477.974471
Internal energy at 298.15 K (Hartree): -477.966567
Enthalpy at 298.15 K (Hartree): -477.965623
Free energy at 298.15 K (Hartree): -478.007677
Heat capacity at 298.15 K (cal/mol K): 28.409
Atomization energy at 0 K (kcal/mol): -1435.875506435
Atomization energy at 298.15 K (kcal/mol): -1443.3585512601
Atomization enthalpy at 298.15 K (kcal/mol): -1451.062479253
Atomization free energy at 298.15 K (kcal/mol): -1340.1000627831