Molecule SMILES: C1C(=O)CC1(C=O)C=O
Rotational constants A, B, C (GHz): 2.56493, 1.27299, 1.00007
Dipole moment mu (Debye): 1.8964
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1159.3872
Zero-point vibrational energy (Hartree): 0.108279
Internal energy at 0 K (Hartree): -457.78205
Internal energy at 298.15 K (Hartree): -457.773154
Enthalpy at 298.15 K (Hartree): -457.77221
Free energy at 298.15 K (Hartree): -457.817763
Heat capacity at 298.15 K (cal/mol K): 30.818
Atomization energy at 0 K (kcal/mol): -1572.5645368871
Atomization energy at 298.15 K (kcal/mol): -1580.314273037
Atomization enthalpy at 298.15 K (kcal/mol): -1588.611197035
Atomization free energy at 298.15 K (kcal/mol): -1471.9497438271