Molecule SMILES: C(C(=O)C#N)C(F)(F)F
Rotational constants A, B, C (GHz): 3.58914, 0.92948, 0.85319
Dipole moment mu (Debye): 2.1486
Isotropic polarizability alpha (Bohr^3): 49.58
HOMO energy (Hartree): -0.318
LUMO energy (Hartree): -0.1058
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1241.5217
Zero-point vibrational energy (Hartree): 0.060286
Internal energy at 0 K (Hartree): -583.068038
Internal energy at 298.15 K (Hartree): -583.05963
Enthalpy at 298.15 K (Hartree): -583.058686
Free energy at 298.15 K (Hartree): -583.102647
Heat capacity at 298.15 K (cal/mol K): 28.322
Atomization energy at 0 K (kcal/mol): -1177.065066966
Atomization energy at 298.15 K (kcal/mol): -1181.565561514
Atomization enthalpy at 298.15 K (kcal/mol): -1187.490501492
Atomization free energy at 298.15 K (kcal/mol): -1102.1969681761