Molecule SMILES: CC(O)C1N=COC1C
Rotational constants A, B, C (GHz): 2.60404, 1.38028, 0.99352
Dipole moment mu (Debye): 0.9936
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1218.3084
Zero-point vibrational energy (Hartree): 0.170488
Internal energy at 0 K (Hartree): -440.304588
Internal energy at 298.15 K (Hartree): -440.295259
Enthalpy at 298.15 K (Hartree): -440.294315
Free energy at 298.15 K (Hartree): -440.338747
Heat capacity at 298.15 K (cal/mol K): 34.725
Atomization energy at 0 K (kcal/mol): -1887.5056564061
Atomization energy at 298.15 K (kcal/mol): -1899.426444879
Atomization enthalpy at 298.15 K (kcal/mol): -1910.688348902
Atomization free energy at 298.15 K (kcal/mol): -1752.4362266831