Molecule SMILES: CC(COC=O)CC=O
Rotational constants A, B, C (GHz): 5.99279, 0.57825, 0.55128
Dipole moment mu (Debye): 2.3694
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1910.4821
Zero-point vibrational energy (Hartree): 0.155489
Internal energy at 0 K (Hartree): -460.195688
Internal energy at 298.15 K (Hartree): -460.185217
Enthalpy at 298.15 K (Hartree): -460.184273
Free energy at 298.15 K (Hartree): -460.233266
Heat capacity at 298.15 K (cal/mol K): 35.112
Atomization energy at 0 K (kcal/mol): -1831.4408648011
Atomization energy at 298.15 K (kcal/mol): -1841.756485252
Atomization enthalpy at 298.15 K (kcal/mol): -1852.42539327
Atomization free energy at 298.15 K (kcal/mol): -1705.254452482