Molecule SMILES: CCC(=O)COCC=O
Rotational constants A, B, C (GHz): 7.4445, 0.52966, 0.5006
Dipole moment mu (Debye): 4.2517
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 2141.5822
Zero-point vibrational energy (Hartree): 0.153692
Internal energy at 0 K (Hartree): -460.173803
Internal energy at 298.15 K (Hartree): -460.162735
Enthalpy at 298.15 K (Hartree): -460.161791
Free energy at 298.15 K (Hartree): -460.2136
Heat capacity at 298.15 K (cal/mol K): 35.91
Atomization energy at 0 K (kcal/mol): -1817.7078303361
Atomization energy at 298.15 K (kcal/mol): -1827.6488279141
Atomization enthalpy at 298.15 K (kcal/mol): -1838.317735932
Atomization free energy at 298.15 K (kcal/mol): -1692.913860488