Molecule SMILES: CC(O)CCC(C)=O
Rotational constants A, B, C (GHz): 4.59086, 0.87161, 0.79918
Dipole moment mu (Debye): 1.2829
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1480.5339
Zero-point vibrational energy (Hartree): 0.173416
Internal energy at 0 K (Hartree): -386.170418
Internal energy at 298.15 K (Hartree): -386.160242
Enthalpy at 298.15 K (Hartree): -386.159297
Free energy at 298.15 K (Hartree): -386.206511
Heat capacity at 298.15 K (cal/mol K): 35.605
Atomization energy at 0 K (kcal/mol): -1855.764996168
Atomization energy at 298.15 K (kcal/mol): -1867.154284518
Atomization enthalpy at 298.15 K (kcal/mol): -1878.416188541
Atomization free energy at 298.15 K (kcal/mol): -1724.658913289