Molecule SMILES: NC1=C(F)C=NC(=N)O1
Rotational constants A, B, C (GHz): 3.14489, 1.46141, 0.99803
Dipole moment mu (Debye): 4.4302
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.1573
Electronic spatial extent r2 (Bohr^2): 1066.6868
Zero-point vibrational energy (Hartree): 0.089061
Internal energy at 0 K (Hartree): -494.053424
Internal energy at 298.15 K (Hartree): -494.045726
Enthalpy at 298.15 K (Hartree): -494.044782
Free energy at 298.15 K (Hartree): -494.085817
Heat capacity at 298.15 K (cal/mol K): 28.725
Atomization energy at 0 K (kcal/mol): -1336.815053168
Atomization energy at 298.15 K (kcal/mol): -1343.538184594
Atomization enthalpy at 298.15 K (kcal/mol): -1350.649116582
Atomization free energy at 298.15 K (kcal/mol): -1246.906818666