Molecule SMILES: CC1=COC(=N)C(F)=N1
Rotational constants A, B, C (GHz): 3.04102, 1.44841, 0.98711
Dipole moment mu (Debye): 3.7517
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0645
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 1116.5277
Zero-point vibrational energy (Hartree): 0.100285
Internal energy at 0 K (Hartree): -477.998545
Internal energy at 298.15 K (Hartree): -477.990893
Enthalpy at 298.15 K (Hartree): -477.989948
Free energy at 298.15 K (Hartree): -478.030911
Heat capacity at 298.15 K (cal/mol K): 28.453
Atomization energy at 0 K (kcal/mol): -1450.982158101
Atomization energy at 298.15 K (kcal/mol): -1458.6233351941
Atomization enthalpy at 298.15 K (kcal/mol): -1466.3266356781
Atomization free energy at 298.15 K (kcal/mol): -1354.679606889