Molecule SMILES: CC(=O)CN=COC
Rotational constants A, B, C (GHz): 5.78399, 0.92773, 0.83355
Dipole moment mu (Debye): 2.5671
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1382.5982
Zero-point vibrational energy (Hartree): 0.138398
Internal energy at 0 K (Hartree): -401.008246
Internal energy at 298.15 K (Hartree): -400.998497
Enthalpy at 298.15 K (Hartree): -400.997553
Free energy at 298.15 K (Hartree): -401.044207
Heat capacity at 298.15 K (cal/mol K): 32.108
Atomization energy at 0 K (kcal/mol): -1605.73905519
Atomization energy at 298.15 K (kcal/mol): -1614.730004142
Atomization enthalpy at 298.15 K (kcal/mol): -1624.213547659
Atomization free energy at 298.15 K (kcal/mol): -1494.298476862