Molecule SMILES: OC1=NC(F)=CC(=N)N1
Rotational constants A, B, C (GHz): 2.03266, 1.84802, 0.96798
Dipole moment mu (Debye): 1.6756
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1087.8292
Zero-point vibrational energy (Hartree): 0.091278
Internal energy at 0 K (Hartree): -494.094606
Internal energy at 298.15 K (Hartree): -494.087636
Enthalpy at 298.15 K (Hartree): -494.086692
Free energy at 298.15 K (Hartree): -494.126144
Heat capacity at 298.15 K (cal/mol K): 26.961
Atomization energy at 0 K (kcal/mol): -1362.657128806
Atomization energy at 298.15 K (kcal/mol): -1369.837086784
Atomization enthalpy at 298.15 K (kcal/mol): -1376.9480187721
Atomization free energy at 298.15 K (kcal/mol): -1272.212374109