Molecule SMILES: FC(F)(F)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.27023, 1.63268, 1.23326
Dipole moment mu (Debye): 3.3068
Isotropic polarizability alpha (Bohr^3): 48.75
HOMO energy (Hartree): -0.3271
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 958.0008
Zero-point vibrational energy (Hartree): 0.060978
Internal energy at 0 K (Hartree): -583.027878
Internal energy at 298.15 K (Hartree): -583.020046
Enthalpy at 298.15 K (Hartree): -583.019101
Free energy at 298.15 K (Hartree): -583.061078
Heat capacity at 298.15 K (cal/mol K): 27.456
Atomization energy at 0 K (kcal/mol): -1151.864305526
Atomization energy at 298.15 K (kcal/mol): -1156.726245258
Atomization enthalpy at 298.15 K (kcal/mol): -1162.650557727
Atomization free energy at 298.15 K (kcal/mol): -1076.112046555