Molecule SMILES: CC1=COC(F)=NC1=N
Rotational constants A, B, C (GHz): 3.26705, 1.38555, 0.97875
Dipole moment mu (Debye): 2.7419
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1109.3061
Zero-point vibrational energy (Hartree): 0.101266
Internal energy at 0 K (Hartree): -478.011016
Internal energy at 298.15 K (Hartree): -478.003501
Enthalpy at 298.15 K (Hartree): -478.002557
Free energy at 298.15 K (Hartree): -478.043232
Heat capacity at 298.15 K (cal/mol K): 27.872
Atomization energy at 0 K (kcal/mol): -1458.80782284
Atomization energy at 298.15 K (kcal/mol): -1466.5349686661
Atomization enthalpy at 298.15 K (kcal/mol): -1474.2388966591
Atomization free energy at 298.15 K (kcal/mol): -1362.4111452781