Molecule SMILES: CN1N=CN=C(F)C1=N
Rotational constants A, B, C (GHz): 2.58771, 1.82598, 1.07773
Dipole moment mu (Debye): 1.1173
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.1602
Electronic spatial extent r2 (Bohr^2): 1021.2958
Zero-point vibrational energy (Hartree): 0.101907
Internal energy at 0 K (Hartree): -474.160483
Internal energy at 298.15 K (Hartree): -474.152999
Enthalpy at 298.15 K (Hartree): -474.152054
Free energy at 298.15 K (Hartree): -474.192662
Heat capacity at 298.15 K (cal/mol K): 27.635
Atomization energy at 0 K (kcal/mol): -1391.724600704
Atomization energy at 298.15 K (kcal/mol): -1399.4705718
Atomization enthalpy at 298.15 K (kcal/mol): -1407.173872284
Atomization free energy at 298.15 K (kcal/mol): -1294.944515143