Molecule SMILES: COC(=O)COC=O
Rotational constants A, B, C (GHz): 6.69874, 0.99964, 0.89935
Dipole moment mu (Debye): 5.4375
Isotropic polarizability alpha (Bohr^3): 56.11
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1216.3371
Zero-point vibrational energy (Hartree): 0.10466
Internal energy at 0 K (Hartree): -456.858801
Internal energy at 298.15 K (Hartree): -456.850115
Enthalpy at 298.15 K (Hartree): -456.849171
Free energy at 298.15 K (Hartree): -456.893327
Heat capacity at 298.15 K (cal/mol K): 28.243
Atomization energy at 0 K (kcal/mol): -1387.8986783311
Atomization energy at 298.15 K (kcal/mol): -1394.890383609
Atomization enthalpy at 298.15 K (kcal/mol): -1402.594939111
Atomization free energy at 298.15 K (kcal/mol): -1295.410126821