Molecule SMILES: C(=N)NC(=N)C(F)(F)F
Rotational constants A, B, C (GHz): 3.37631, 1.03195, 0.91776
Dipole moment mu (Debye): 4.7103
Isotropic polarizability alpha (Bohr^3): 54.82
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1208.9061
Zero-point vibrational energy (Hartree): 0.086323
Internal energy at 0 K (Hartree): -580.436024
Internal energy at 298.15 K (Hartree): -580.42761
Enthalpy at 298.15 K (Hartree): -580.426666
Free energy at 298.15 K (Hartree): -580.470402
Heat capacity at 298.15 K (cal/mol K): 29.596
Atomization energy at 0 K (kcal/mol): -1246.761864087
Atomization energy at 298.15 K (kcal/mol): -1253.03507156
Atomization enthalpy at 298.15 K (kcal/mol): -1260.146003548
Atomization free energy at 298.15 K (kcal/mol): -1158.0176587801