Molecule SMILES: COC1COC(=O)C=C1
Rotational constants A, B, C (GHz): 4.6676, 0.98541, 0.84725
Dipole moment mu (Debye): 4.8896
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1326.196
Zero-point vibrational energy (Hartree): 0.135863
Internal energy at 0 K (Hartree): -458.988679
Internal energy at 298.15 K (Hartree): -458.980246
Enthalpy at 298.15 K (Hartree): -458.979301
Free energy at 298.15 K (Hartree): -459.022261
Heat capacity at 298.15 K (cal/mol K): 30.512
Atomization energy at 0 K (kcal/mol): -1701.8834741341
Atomization energy at 298.15 K (kcal/mol): -1711.700852439
Atomization enthalpy at 298.15 K (kcal/mol): -1721.183140938
Atomization free energy at 298.15 K (kcal/mol): -1586.560497623