Molecule SMILES: OC1=NC(F)=COC1=N
Rotational constants A, B, C (GHz): 3.11619, 1.45421, 0.99151
Dipole moment mu (Debye): 1.0926
Isotropic polarizability alpha (Bohr^3): 63.28
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0645
HOMO-LUMO gap (Hartree): 0.1583
Electronic spatial extent r2 (Bohr^2): 1050.8678
Zero-point vibrational energy (Hartree): 0.077509
Internal energy at 0 K (Hartree): -513.929235
Internal energy at 298.15 K (Hartree): -513.922253
Enthalpy at 298.15 K (Hartree): -513.921309
Free energy at 298.15 K (Hartree): -513.960942
Heat capacity at 298.15 K (cal/mol K): 26.504
Atomization energy at 0 K (kcal/mol): -1271.156276462
Atomization energy at 298.15 K (kcal/mol): -1277.440151588
Atomization enthalpy at 298.15 K (kcal/mol): -1283.958087571
Atomization free energy at 298.15 K (kcal/mol): -1187.5551349191