Molecule SMILES: CC(OC=N)C(F)(F)F
Rotational constants A, B, C (GHz): 2.57814, 1.16328, 0.96581
Dipole moment mu (Debye): 3.1873
Isotropic polarizability alpha (Bohr^3): 57.13
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1205.0898
Zero-point vibrational energy (Hartree): 0.107166
Internal energy at 0 K (Hartree): -585.454046
Internal energy at 298.15 K (Hartree): -585.444848
Enthalpy at 298.15 K (Hartree): -585.443903
Free energy at 298.15 K (Hartree): -585.489
Heat capacity at 298.15 K (cal/mol K): 32.021
Atomization energy at 0 K (kcal/mol): -1418.60332121
Atomization energy at 298.15 K (kcal/mol): -1426.162294624
Atomization enthalpy at 298.15 K (kcal/mol): -1434.458591113
Atomization free energy at 298.15 K (kcal/mol): -1317.2097894811