Molecule SMILES: CC1=NC(F)=NC(=N)O1
Rotational constants A, B, C (GHz): 2.08617, 1.90768, 1.00265
Dipole moment mu (Debye): 2.7438
Isotropic polarizability alpha (Bohr^3): 64.31
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0717
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1078.7402
Zero-point vibrational energy (Hartree): 0.088875
Internal energy at 0 K (Hartree): -494.082009
Internal energy at 298.15 K (Hartree): -494.074456
Enthalpy at 298.15 K (Hartree): -494.073512
Free energy at 298.15 K (Hartree): -494.114732
Heat capacity at 298.15 K (cal/mol K): 27.017
Atomization energy at 0 K (kcal/mol): -1354.7523979331
Atomization energy at 298.15 K (kcal/mol): -1361.566518164
Atomization enthalpy at 298.15 K (kcal/mol): -1368.677450152
Atomization free energy at 298.15 K (kcal/mol): -1265.051241401