Molecule SMILES: CC(=N)OCC(F)(F)F
Rotational constants A, B, C (GHz): 3.47147, 0.83567, 0.77126
Dipole moment mu (Debye): 0.2938
Isotropic polarizability alpha (Bohr^3): 56.47
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1436.3352
Zero-point vibrational energy (Hartree): 0.107281
Internal energy at 0 K (Hartree): -585.460044
Internal energy at 298.15 K (Hartree): -585.450816
Enthalpy at 298.15 K (Hartree): -585.449872
Free energy at 298.15 K (Hartree): -585.495638
Heat capacity at 298.15 K (cal/mol K): 31.788
Atomization energy at 0 K (kcal/mol): -1422.3671201921
Atomization energy at 298.15 K (kcal/mol): -1429.9072683361
Atomization enthalpy at 298.15 K (kcal/mol): -1438.2041923341
Atomization free energy at 298.15 K (kcal/mol): -1321.375194223