Molecule SMILES: COCC(O)COC=O
Rotational constants A, B, C (GHz): 5.87282, 0.61709, 0.57914
Dipole moment mu (Debye): 6.1416
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1874.1047
Zero-point vibrational energy (Hartree): 0.156216
Internal energy at 0 K (Hartree): -497.302998
Internal energy at 298.15 K (Hartree): -497.29253
Enthalpy at 298.15 K (Hartree): -497.291586
Free energy at 298.15 K (Hartree): -497.339711
Heat capacity at 298.15 K (cal/mol K): 35.575
Atomization energy at 0 K (kcal/mol): -1762.1030028281
Atomization energy at 298.15 K (kcal/mol): -1772.419878297
Atomization enthalpy at 298.15 K (kcal/mol): -1783.088786315
Atomization free energy at 298.15 K (kcal/mol): -1635.117771552