Molecule SMILES: NC1=C(F)C(=N)C=NO1
Rotational constants A, B, C (GHz): 2.33301, 1.90944, 1.05093
Dipole moment mu (Debye): 2.6842
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.1624
Electronic spatial extent r2 (Bohr^2): 1025.2067
Zero-point vibrational energy (Hartree): 0.088908
Internal energy at 0 K (Hartree): -493.995724
Internal energy at 298.15 K (Hartree): -493.988122
Enthalpy at 298.15 K (Hartree): -493.987177
Free energy at 298.15 K (Hartree): -494.027769
Heat capacity at 298.15 K (cal/mol K): 28.648
Atomization energy at 0 K (kcal/mol): -1300.607783868
Atomization energy at 298.15 K (kcal/mol): -1307.391156158
Atomization enthalpy at 298.15 K (kcal/mol): -1314.501460637
Atomization free energy at 298.15 K (kcal/mol): -1210.481176234