Molecule SMILES: CCOC(=N)CC=O
Rotational constants A, B, C (GHz): 3.68369, 1.06444, 0.88505
Dipole moment mu (Debye): 2.2159
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1302.0527
Zero-point vibrational energy (Hartree): 0.139734
Internal energy at 0 K (Hartree): -401.019485
Internal energy at 298.15 K (Hartree): -401.010266
Enthalpy at 298.15 K (Hartree): -401.009322
Free energy at 298.15 K (Hartree): -401.054886
Heat capacity at 298.15 K (cal/mol K): 31.204
Atomization energy at 0 K (kcal/mol): -1612.791628841
Atomization energy at 298.15 K (kcal/mol): -1622.115157563
Atomization enthalpy at 298.15 K (kcal/mol): -1631.59870108
Atomization free energy at 298.15 K (kcal/mol): -1500.999645473