Molecule SMILES: CC1OCC=C1CC=O
Rotational constants A, B, C (GHz): 3.09594, 1.10851, 0.89656
Dipole moment mu (Debye): 2.5656
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1303.7711
Zero-point vibrational energy (Hartree): 0.157376
Internal energy at 0 K (Hartree): -423.043214
Internal energy at 298.15 K (Hartree): -423.033904
Enthalpy at 298.15 K (Hartree): -423.03296
Free energy at 298.15 K (Hartree): -423.078589
Heat capacity at 298.15 K (cal/mol K): 32.973
Atomization energy at 0 K (kcal/mol): -1872.437910298
Atomization energy at 298.15 K (kcal/mol): -1883.482696207
Atomization enthalpy at 298.15 K (kcal/mol): -1894.151604225
Atomization free energy at 298.15 K (kcal/mol): -1745.1251193241