Molecule SMILES: CNC(=NC)C(F)(F)F
Rotational constants A, B, C (GHz): 2.03816, 1.45033, 1.00831
Dipole moment mu (Debye): 1.7174
Isotropic polarizability alpha (Bohr^3): 62.33
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1187.9781
Zero-point vibrational energy (Hartree): 0.118971
Internal energy at 0 K (Hartree): -565.570273
Internal energy at 298.15 K (Hartree): -565.560225
Enthalpy at 298.15 K (Hartree): -565.55928
Free energy at 298.15 K (Hartree): -565.606466
Heat capacity at 298.15 K (cal/mol K): 34.265
Atomization energy at 0 K (kcal/mol): -1479.2658712581
Atomization energy at 298.15 K (kcal/mol): -1487.180014766
Atomization enthalpy at 298.15 K (kcal/mol): -1496.06930726
Atomization free energy at 298.15 K (kcal/mol): -1371.912259047