Molecule SMILES: NC1=NOC(=N)C(F)=N1
Rotational constants A, B, C (GHz): 3.10325, 1.50621, 1.01517
Dipole moment mu (Debye): 2.8853
Isotropic polarizability alpha (Bohr^3): 63.03
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0822
HOMO-LUMO gap (Hartree): 0.1553
Electronic spatial extent r2 (Bohr^2): 1045.0267
Zero-point vibrational energy (Hartree): 0.07728
Internal energy at 0 K (Hartree): -510.069289
Internal energy at 298.15 K (Hartree): -510.061902
Enthalpy at 298.15 K (Hartree): -510.060958
Free energy at 298.15 K (Hartree): -510.101413
Heat capacity at 298.15 K (cal/mol K): 27.525
Atomization energy at 0 K (kcal/mol): -1198.166312109
Atomization energy at 298.15 K (kcal/mol): -1204.195418581
Atomization enthalpy at 298.15 K (kcal/mol): -1210.713354564
Atomization free energy at 298.15 K (kcal/mol): -1114.466651653