Molecule SMILES: C(CCC=O)CC=O
Rotational constants A, B, C (GHz): 12.22695, 0.54032, 0.53635
Dipole moment mu (Debye): 0.0024
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1942.2344
Zero-point vibrational energy (Hartree): 0.150425
Internal energy at 0 K (Hartree): -384.962582
Internal energy at 298.15 K (Hartree): -384.952966
Enthalpy at 298.15 K (Hartree): -384.952022
Free energy at 298.15 K (Hartree): -384.999032
Heat capacity at 298.15 K (cal/mol K): 31.61
Atomization energy at 0 K (kcal/mol): -1725.6886555581
Atomization energy at 298.15 K (kcal/mol): -1735.6522434601
Atomization enthalpy at 298.15 K (kcal/mol): -1745.728782982
Atomization free energy at 298.15 K (kcal/mol): -1608.177555164