Molecule SMILES: CC1=CC(F)=NC(=N)O1
Rotational constants A, B, C (GHz): 2.1089, 1.77437, 0.96939
Dipole moment mu (Debye): 4.2267
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 1122.4341
Zero-point vibrational energy (Hartree): 0.100364
Internal energy at 0 K (Hartree): -478.017902
Internal energy at 298.15 K (Hartree): -478.010206
Enthalpy at 298.15 K (Hartree): -478.009262
Free energy at 298.15 K (Hartree): -478.050566
Heat capacity at 298.15 K (cal/mol K): 28.273
Atomization energy at 0 K (kcal/mol): -1463.128849814
Atomization energy at 298.15 K (kcal/mol): -1470.742416511
Atomization enthalpy at 298.15 K (kcal/mol): -1478.446344504
Atomization free energy at 298.15 K (kcal/mol): -1367.013296284