Molecule SMILES: CCNC(=N)C(F)(F)F
Rotational constants A, B, C (GHz): 3.02772, 0.93173, 0.82373
Dipole moment mu (Debye): 2.155
Isotropic polarizability alpha (Bohr^3): 60.55
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1398.7837
Zero-point vibrational energy (Hartree): 0.120117
Internal energy at 0 K (Hartree): -565.582085
Internal energy at 298.15 K (Hartree): -565.572564
Enthalpy at 298.15 K (Hartree): -565.571619
Free energy at 298.15 K (Hartree): -565.617878
Heat capacity at 298.15 K (cal/mol K): 33.287
Atomization energy at 0 K (kcal/mol): -1486.678007566
Atomization energy at 298.15 K (kcal/mol): -1494.922848317
Atomization enthalpy at 298.15 K (kcal/mol): -1503.8121408111
Atomization free energy at 298.15 K (kcal/mol): -1379.073391755