Molecule SMILES: NC1=C(F)OC(=N)N=C1
Rotational constants A, B, C (GHz): 3.10237, 1.47271, 1.00176
Dipole moment mu (Debye): 4.3955
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0652
HOMO-LUMO gap (Hartree): 0.1527
Electronic spatial extent r2 (Bohr^2): 1073.0531
Zero-point vibrational energy (Hartree): 0.089385
Internal energy at 0 K (Hartree): -494.044835
Internal energy at 298.15 K (Hartree): -494.037189
Enthalpy at 298.15 K (Hartree): -494.036245
Free energy at 298.15 K (Hartree): -494.077374
Heat capacity at 298.15 K (cal/mol K): 28.062
Atomization energy at 0 K (kcal/mol): -1331.425378367
Atomization energy at 298.15 K (kcal/mol): -1338.181140261
Atomization enthalpy at 298.15 K (kcal/mol): -1345.292072249
Atomization free energy at 298.15 K (kcal/mol): -1241.608760179