Molecule SMILES: CCC(O)COC=N
Rotational constants A, B, C (GHz): 5.72245, 0.90935, 0.83046
Dipole moment mu (Debye): 4.6186
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1398.4539
Zero-point vibrational energy (Hartree): 0.163532
Internal energy at 0 K (Hartree): -402.194991
Internal energy at 298.15 K (Hartree): -402.185386
Enthalpy at 298.15 K (Hartree): -402.184442
Free energy at 298.15 K (Hartree): -402.229926
Heat capacity at 298.15 K (cal/mol K): 33.681
Atomization energy at 0 K (kcal/mol): -1722.5806034811
Atomization energy at 298.15 K (kcal/mol): -1733.439019217
Atomization enthalpy at 298.15 K (kcal/mol): -1744.108554744
Atomization free energy at 298.15 K (kcal/mol): -1597.125239147