Molecule SMILES: COC(CC=O)CC=O
Rotational constants A, B, C (GHz): 3.17769, 0.7807, 0.66528
Dipole moment mu (Debye): 0.8091
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1638.1394
Zero-point vibrational energy (Hartree): 0.154329
Internal energy at 0 K (Hartree): -460.165073
Internal energy at 298.15 K (Hartree): -460.154406
Enthalpy at 298.15 K (Hartree): -460.153462
Free energy at 298.15 K (Hartree): -460.202533
Heat capacity at 298.15 K (cal/mol K): 35.675
Atomization energy at 0 K (kcal/mol): -1812.2296767661
Atomization energy at 298.15 K (kcal/mol): -1822.4223054531
Atomization enthalpy at 298.15 K (kcal/mol): -1833.091213471
Atomization free energy at 298.15 K (kcal/mol): -1685.9692183851