Molecule SMILES: C(=N)NC(=O)C(F)(F)F
Rotational constants A, B, C (GHz): 3.41193, 1.01148, 0.90397
Dipole moment mu (Debye): 4.8081
Isotropic polarizability alpha (Bohr^3): 51.68
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1213.599
Zero-point vibrational energy (Hartree): 0.073483
Internal energy at 0 K (Hartree): -600.325882
Internal energy at 298.15 K (Hartree): -600.317352
Enthalpy at 298.15 K (Hartree): -600.316408
Free energy at 298.15 K (Hartree): -600.361304
Heat capacity at 298.15 K (cal/mol K): 28.929
Atomization energy at 0 K (kcal/mol): -1189.917706304
Atomization energy at 298.15 K (kcal/mol): -1195.2295699891
Atomization enthalpy at 298.15 K (kcal/mol): -1201.7475059721
Atomization free energy at 298.15 K (kcal/mol): -1108.5661845261