Molecule SMILES: CC(CC=O)OCC=O
Rotational constants A, B, C (GHz): 2.4939, 0.75854, 0.60501
Dipole moment mu (Debye): 2.7396
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1774.9513
Zero-point vibrational energy (Hartree): 0.153741
Internal energy at 0 K (Hartree): -460.16927
Internal energy at 298.15 K (Hartree): -460.158442
Enthalpy at 298.15 K (Hartree): -460.157497
Free energy at 298.15 K (Hartree): -460.207592
Heat capacity at 298.15 K (cal/mol K): 35.919
Atomization energy at 0 K (kcal/mol): -1814.8633320391
Atomization energy at 298.15 K (kcal/mol): -1824.954931777
Atomization enthalpy at 298.15 K (kcal/mol): -1835.623212286
Atomization free energy at 298.15 K (kcal/mol): -1689.143786416