Molecule SMILES: NC1=NOC(=N)C(F)=C1
Rotational constants A, B, C (GHz): 3.07797, 1.42444, 0.97498
Dipole moment mu (Debye): 4.3083
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0648
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1093.8083
Zero-point vibrational energy (Hartree): 0.088919
Internal energy at 0 K (Hartree): -494.00798
Internal energy at 298.15 K (Hartree): -494.000465
Enthalpy at 298.15 K (Hartree): -493.999521
Free energy at 298.15 K (Hartree): -494.040082
Heat capacity at 298.15 K (cal/mol K): 28.483
Atomization energy at 0 K (kcal/mol): -1308.298534172
Atomization energy at 298.15 K (kcal/mol): -1315.136499745
Atomization enthalpy at 298.15 K (kcal/mol): -1322.247431733
Atomization free energy at 298.15 K (kcal/mol): -1218.207694551