Molecule SMILES: CC(COC=N)C(N)=O
Rotational constants A, B, C (GHz): 4.16752, 0.70631, 0.66505
Dipole moment mu (Debye): 2.7049
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1693.5179
Zero-point vibrational energy (Hartree): 0.157166
Internal energy at 0 K (Hartree): -456.377903
Internal energy at 298.15 K (Hartree): -456.367013
Enthalpy at 298.15 K (Hartree): -456.366069
Free energy at 298.15 K (Hartree): -456.416057
Heat capacity at 298.15 K (cal/mol K): 36.674
Atomization energy at 0 K (kcal/mol): -1784.9073073971
Atomization energy at 298.15 K (kcal/mol): -1794.959374068
Atomization enthalpy at 298.15 K (kcal/mol): -1805.628282086
Atomization free energy at 298.15 K (kcal/mol): -1658.7221500961