Molecule SMILES: CCC(O)COC(C)=N
Rotational constants A, B, C (GHz): 3.16198, 0.74988, 0.64118
Dipole moment mu (Debye): 2.2061
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1806.6316
Zero-point vibrational energy (Hartree): 0.191423
Internal energy at 0 K (Hartree): -441.500797
Internal energy at 298.15 K (Hartree): -441.489604
Enthalpy at 298.15 K (Hartree): -441.48866
Free energy at 298.15 K (Hartree): -441.53826
Heat capacity at 298.15 K (cal/mol K): 39.324
Atomization energy at 0 K (kcal/mol): -2010.2859498731
Atomization energy at 298.15 K (kcal/mol): -2022.814167058
Atomization enthalpy at 298.15 K (kcal/mol): -2035.262063091
Atomization free energy at 298.15 K (kcal/mol): -1863.918848114