Molecule SMILES: C(COCCC=O)C=O
Rotational constants A, B, C (GHz): 11.84365, 0.40297, 0.39997
Dipole moment mu (Debye): 0.5736
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 2559.9752
Zero-point vibrational energy (Hartree): 0.154759
Internal energy at 0 K (Hartree): -460.166238
Internal energy at 298.15 K (Hartree): -460.155488
Enthalpy at 298.15 K (Hartree): -460.154544
Free energy at 298.15 K (Hartree): -460.204851
Heat capacity at 298.15 K (cal/mol K): 34.835
Atomization energy at 0 K (kcal/mol): -1812.9607247511
Atomization energy at 298.15 K (kcal/mol): -1823.101270191
Atomization enthalpy at 298.15 K (kcal/mol): -1833.770178209
Atomization free energy at 298.15 K (kcal/mol): -1687.423784247