Molecule SMILES: CC(CCC(C)=O)C=O
Rotational constants A, B, C (GHz): 3.49764, 0.65403, 0.5942
Dipole moment mu (Debye): 4.021
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1892.2056
Zero-point vibrational energy (Hartree): 0.177779
Internal energy at 0 K (Hartree): -424.26498
Internal energy at 298.15 K (Hartree): -424.253661
Enthalpy at 298.15 K (Hartree): -424.252716
Free energy at 298.15 K (Hartree): -424.304224
Heat capacity at 298.15 K (cal/mol K): 38.128
Atomization energy at 0 K (kcal/mol): -2011.2554512781
Atomization energy at 298.15 K (kcal/mol): -2022.8166770941
Atomization enthalpy at 298.15 K (kcal/mol): -2034.6709496131
Atomization free energy at 298.15 K (kcal/mol): -1872.999530853