Molecule SMILES: CC1=NC(=N)OC(F)=N1
Rotational constants A, B, C (GHz): 2.06978, 1.90621, 0.9984
Dipole moment mu (Debye): 1.8839
Isotropic polarizability alpha (Bohr^3): 65.38
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0675
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1084.2536
Zero-point vibrational energy (Hartree): 0.088348
Internal energy at 0 K (Hartree): -494.076597
Internal energy at 298.15 K (Hartree): -494.069013
Enthalpy at 298.15 K (Hartree): -494.068069
Free energy at 298.15 K (Hartree): -494.109202
Heat capacity at 298.15 K (cal/mol K): 27.362
Atomization energy at 0 K (kcal/mol): -1351.356319225
Atomization energy at 298.15 K (kcal/mol): -1358.150986677
Atomization enthalpy at 298.15 K (kcal/mol): -1365.261918665
Atomization free energy at 298.15 K (kcal/mol): -1261.581116631