Molecule SMILES: COC(C#N)C(F)(F)F
Rotational constants A, B, C (GHz): 2.13446, 1.43635, 1.03597
Dipole moment mu (Debye): 3.3821
Isotropic polarizability alpha (Bohr^3): 52.06
HOMO energy (Hartree): -0.3091
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1113.4431
Zero-point vibrational energy (Hartree): 0.083663
Internal energy at 0 K (Hartree): -584.242805
Internal energy at 298.15 K (Hartree): -584.23379
Enthalpy at 298.15 K (Hartree): -584.232846
Free energy at 298.15 K (Hartree): -584.277562
Heat capacity at 298.15 K (cal/mol K): 30.44
Atomization energy at 0 K (kcal/mol): -1286.390312455
Atomization energy at 298.15 K (kcal/mol): -1292.287014528
Atomization enthalpy at 298.15 K (kcal/mol): -1299.397946516
Atomization free energy at 298.15 K (kcal/mol): -1198.2441232251