Molecule SMILES: CCC(=O)OCCC=O
Rotational constants A, B, C (GHz): 7.14515, 0.53481, 0.50889
Dipole moment mu (Debye): 2.721
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 2116.6814
Zero-point vibrational energy (Hartree): 0.155448
Internal energy at 0 K (Hartree): -460.212385
Internal energy at 298.15 K (Hartree): -460.201667
Enthalpy at 298.15 K (Hartree): -460.200723
Free energy at 298.15 K (Hartree): -460.251073
Heat capacity at 298.15 K (cal/mol K): 35.309
Atomization energy at 0 K (kcal/mol): -1841.9183825741
Atomization energy at 298.15 K (kcal/mol): -1852.079008302
Atomization enthalpy at 298.15 K (kcal/mol): -1862.74791632
Atomization free energy at 298.15 K (kcal/mol): -1716.4285052451