Molecule SMILES: CN=C1ON=NC(F)=N1
Rotational constants A, B, C (GHz): 4.05954, 1.20099, 0.93355
Dipole moment mu (Debye): 1.0599
Isotropic polarizability alpha (Bohr^3): 63.21
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): -0.1245
HOMO-LUMO gap (Hartree): 0.1504
Electronic spatial extent r2 (Bohr^2): 1137.7862
Zero-point vibrational energy (Hartree): 0.074591
Internal energy at 0 K (Hartree): -510.028146
Internal energy at 298.15 K (Hartree): -510.020241
Enthalpy at 298.15 K (Hartree): -510.019297
Free energy at 298.15 K (Hartree): -510.062275
Heat capacity at 298.15 K (cal/mol K): 27.058
Atomization energy at 0 K (kcal/mol): -1172.348709322
Atomization energy at 298.15 K (kcal/mol): -1178.052766132
Atomization enthalpy at 298.15 K (kcal/mol): -1184.570702115
Atomization free energy at 298.15 K (kcal/mol): -1089.907204411