Molecule SMILES: FC1=COC(=N)C=N1
Rotational constants A, B, C (GHz): 5.78307, 1.60811, 1.25823
Dipole moment mu (Debye): 1.9234
Isotropic polarizability alpha (Bohr^3): 58.5
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0838
HOMO-LUMO gap (Hartree): 0.1502
Electronic spatial extent r2 (Bohr^2): 844.8743
Zero-point vibrational energy (Hartree): 0.072406
Internal energy at 0 K (Hartree): -438.693486
Internal energy at 298.15 K (Hartree): -438.687441
Enthalpy at 298.15 K (Hartree): -438.686497
Free energy at 298.15 K (Hartree): -438.72391
Heat capacity at 298.15 K (cal/mol K): 22.577
Atomization energy at 0 K (kcal/mol): -1163.7455609321
Atomization energy at 298.15 K (kcal/mol): -1169.728859247
Atomization enthalpy at 298.15 K (kcal/mol): -1175.654426734
Atomization free energy at 298.15 K (kcal/mol): -1088.722467419