Molecule SMILES: CC(O)CCC(=O)C=O
Rotational constants A, B, C (GHz): 3.38792, 0.70115, 0.62519
Dipole moment mu (Debye): 1.7403
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0927
HOMO-LUMO gap (Hartree): 0.1571
Electronic spatial extent r2 (Bohr^2): 1778.7203
Zero-point vibrational energy (Hartree): 0.154859
Internal energy at 0 K (Hartree): -460.185408
Internal energy at 298.15 K (Hartree): -460.174819
Enthalpy at 298.15 K (Hartree): -460.173875
Free energy at 298.15 K (Hartree): -460.222816
Heat capacity at 298.15 K (cal/mol K): 36.551
Atomization energy at 0 K (kcal/mol): -1824.9900722811
Atomization energy at 298.15 K (kcal/mol): -1835.2316466701
Atomization enthalpy at 298.15 K (kcal/mol): -1845.9005546881
Atomization free energy at 298.15 K (kcal/mol): -1698.6969834321