Molecule SMILES: CC(CC=O)CC=O
Rotational constants A, B, C (GHz): 6.48598, 0.80815, 0.76017
Dipole moment mu (Debye): 2.1355
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1433.0397
Zero-point vibrational energy (Hartree): 0.149748
Internal energy at 0 K (Hartree): -384.962669
Internal energy at 298.15 K (Hartree): -384.953047
Enthalpy at 298.15 K (Hartree): -384.952103
Free energy at 298.15 K (Hartree): -384.998565
Heat capacity at 298.15 K (cal/mol K): 32.333
Atomization energy at 0 K (kcal/mol): -1725.7432488411
Atomization energy at 298.15 K (kcal/mol): -1735.7030716891
Atomization enthalpy at 298.15 K (kcal/mol): -1745.779611211
Atomization free energy at 298.15 K (kcal/mol): -1607.884508461