Molecule SMILES: C1CC(=O)CC(=O)C=C1
Rotational constants A, B, C (GHz): 2.29224, 1.58718, 1.04599
Dipole moment mu (Debye): 3.7922
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1131.5469
Zero-point vibrational energy (Hartree): 0.136502
Internal energy at 0 K (Hartree): -421.872908
Internal energy at 298.15 K (Hartree): -421.864822
Enthalpy at 298.15 K (Hartree): -421.863878
Free energy at 298.15 K (Hartree): -421.906896
Heat capacity at 298.15 K (cal/mol K): 29.904
Atomization energy at 0 K (kcal/mol): -1765.9119824581
Atomization energy at 298.15 K (kcal/mol): -1775.947733895
Atomization enthalpy at 298.15 K (kcal/mol): -1785.430649903
Atomization free energy at 298.15 K (kcal/mol): -1651.099798273