Molecule SMILES: CCN=C(C(F)(F)F)N
Rotational constants A, B, C (GHz): 3.00803, 0.96204, 0.89288
Dipole moment mu (Debye): 3.5734
Isotropic polarizability alpha (Bohr^3): 60.91
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1335.8286
Zero-point vibrational energy (Hartree): 0.119556
Internal energy at 0 K (Hartree): -565.576678
Internal energy at 298.15 K (Hartree): -565.567106
Enthalpy at 298.15 K (Hartree): -565.566162
Free energy at 298.15 K (Hartree): -565.612357
Heat capacity at 298.15 K (cal/mol K): 34.004
Atomization energy at 0 K (kcal/mol): -1483.285066403
Atomization energy at 298.15 K (kcal/mol): -1491.497904195
Atomization enthalpy at 298.15 K (kcal/mol): -1500.387824198
Atomization free energy at 298.15 K (kcal/mol): -1375.608914566