Molecule SMILES: CN=C(C(F)(F)F)N
Rotational constants A, B, C (GHz): 3.44931, 1.49454, 1.2871
Dipole moment mu (Debye): 3.6707
Isotropic polarizability alpha (Bohr^3): 49.62
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 940.4824
Zero-point vibrational energy (Hartree): 0.090891
Internal energy at 0 K (Hartree): -526.287383
Internal energy at 298.15 K (Hartree): -526.279059
Enthalpy at 298.15 K (Hartree): -526.278115
Free energy at 298.15 K (Hartree): -526.320888
Heat capacity at 298.15 K (cal/mol K): 29.186
Atomization energy at 0 K (kcal/mol): -1205.94052111
Atomization energy at 298.15 K (kcal/mol): -1212.270204393
Atomization enthalpy at 298.15 K (kcal/mol): -1219.38176389
Atomization free energy at 298.15 K (kcal/mol): -1119.398244884