Molecule SMILES: CCC(=O)CC(C)C=O
Rotational constants A, B, C (GHz): 3.28341, 0.77034, 0.68426
Dipole moment mu (Debye): 1.6458
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1711.0626
Zero-point vibrational energy (Hartree): 0.178096
Internal energy at 0 K (Hartree): -424.269867
Internal energy at 298.15 K (Hartree): -424.258863
Enthalpy at 298.15 K (Hartree): -424.257919
Free energy at 298.15 K (Hartree): -424.307701
Heat capacity at 298.15 K (cal/mol K): 37.848
Atomization energy at 0 K (kcal/mol): -2014.322087761
Atomization energy at 298.15 K (kcal/mol): -2026.0809789121
Atomization enthalpy at 298.15 K (kcal/mol): -2037.93587894
Atomization free energy at 298.15 K (kcal/mol): -1875.181379646