Molecule SMILES: CCC(C)(O)C(C)C=O
Rotational constants A, B, C (GHz): 2.49286, 1.06191, 0.94104
Dipole moment mu (Debye): 2.9234
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1399.247
Zero-point vibrational energy (Hartree): 0.201393
Internal energy at 0 K (Hartree): -425.444221
Internal energy at 298.15 K (Hartree): -425.43284
Enthalpy at 298.15 K (Hartree): -425.431896
Free energy at 298.15 K (Hartree): -425.480655
Heat capacity at 298.15 K (cal/mol K): 41.453
Atomization energy at 0 K (kcal/mol): -2123.3881720331
Atomization energy at 298.15 K (kcal/mol): -2136.687597779
Atomization enthalpy at 298.15 K (kcal/mol): -2149.728489817
Atomization free energy at 298.15 K (kcal/mol): -1969.997989546