Molecule SMILES: C(C#N)OCC(F)(F)F
Rotational constants A, B, C (GHz): 4.29889, 0.69552, 0.67471
Dipole moment mu (Debye): 4.3125
Isotropic polarizability alpha (Bohr^3): 53
HOMO energy (Hartree): -0.3077
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1548.2697
Zero-point vibrational energy (Hartree): 0.084061
Internal energy at 0 K (Hartree): -584.243696
Internal energy at 298.15 K (Hartree): -584.234807
Enthalpy at 298.15 K (Hartree): -584.233863
Free energy at 298.15 K (Hartree): -584.279286
Heat capacity at 298.15 K (cal/mol K): 29.6
Atomization energy at 0 K (kcal/mol): -1286.949422974
Atomization energy at 298.15 K (kcal/mol): -1292.9251911811
Atomization enthalpy at 298.15 K (kcal/mol): -1300.0361231691
Atomization free energy at 298.15 K (kcal/mol): -1199.325948741