Molecule SMILES: CN=C1ON=C(F)C=N1
Rotational constants A, B, C (GHz): 4.91171, 1.08691, 0.89491
Dipole moment mu (Debye): 1.4556
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.1063
HOMO-LUMO gap (Hartree): 0.1497
Electronic spatial extent r2 (Bohr^2): 1189.5964
Zero-point vibrational energy (Hartree): 0.087031
Internal energy at 0 K (Hartree): -493.985025
Internal energy at 298.15 K (Hartree): -493.977201
Enthalpy at 298.15 K (Hartree): -493.976257
Free energy at 298.15 K (Hartree): -494.018593
Heat capacity at 298.15 K (cal/mol K): 27.674
Atomization energy at 0 K (kcal/mol): -1293.894065077
Atomization energy at 298.15 K (kcal/mol): -1300.538130369
Atomization enthalpy at 298.15 K (kcal/mol): -1307.649062357
Atomization free energy at 298.15 K (kcal/mol): -1204.72315365