Molecule SMILES: CCOC(=N)C(F)(F)F
Rotational constants A, B, C (GHz): 3.04792, 0.97618, 0.8589
Dipole moment mu (Debye): 1.4459
Isotropic polarizability alpha (Bohr^3): 56.51
HOMO energy (Hartree): -0.2865
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1339.8949
Zero-point vibrational energy (Hartree): 0.10762
Internal energy at 0 K (Hartree): -585.458242
Internal energy at 298.15 K (Hartree): -585.449005
Enthalpy at 298.15 K (Hartree): -585.44806
Free energy at 298.15 K (Hartree): -585.493918
Heat capacity at 298.15 K (cal/mol K): 31.807
Atomization energy at 0 K (kcal/mol): -1421.2363489741
Atomization energy at 298.15 K (kcal/mol): -1428.7708495371
Atomization enthalpy at 298.15 K (kcal/mol): -1437.0671460261
Atomization free energy at 298.15 K (kcal/mol): -1320.2958787431