Molecule SMILES: CC(=O)CCN=COC
Rotational constants A, B, C (GHz): 5.98757, 0.49864, 0.48298
Dipole moment mu (Debye): 3.0343
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 2283.9553
Zero-point vibrational energy (Hartree): 0.166658
Internal energy at 0 K (Hartree): -440.300413
Internal energy at 298.15 K (Hartree): -440.28918
Enthalpy at 298.15 K (Hartree): -440.288236
Free energy at 298.15 K (Hartree): -440.33953
Heat capacity at 298.15 K (cal/mol K): 36.99
Atomization energy at 0 K (kcal/mol): -1884.885806331
Atomization energy at 298.15 K (kcal/mol): -1895.6118176681
Atomization enthalpy at 298.15 K (kcal/mol): -1906.873721691
Atomization free energy at 298.15 K (kcal/mol): -1752.92756623