Molecule SMILES: COCC(=O)COC=O
Rotational constants A, B, C (GHz): 6.27132, 0.62985, 0.58685
Dipole moment mu (Debye): 6.5813
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1832.0315
Zero-point vibrational energy (Hartree): 0.131675
Internal energy at 0 K (Hartree): -496.109549
Internal energy at 298.15 K (Hartree): -496.099429
Enthalpy at 298.15 K (Hartree): -496.098484
Free energy at 298.15 K (Hartree): -496.146302
Heat capacity at 298.15 K (cal/mol K): 33.444
Atomization energy at 0 K (kcal/mol): -1641.0546342011
Atomization energy at 298.15 K (kcal/mol): -1649.812777314
Atomization enthalpy at 298.15 K (kcal/mol): -1659.295065813
Atomization free energy at 298.15 K (kcal/mol): -1527.465465057