Molecule SMILES: COC(C=O)C1COC1
Rotational constants A, B, C (GHz): 2.22734, 1.25878, 0.87892
Dipole moment mu (Debye): 2.5895
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1328.6207
Zero-point vibrational energy (Hartree): 0.156657
Internal energy at 0 K (Hartree): -460.127925
Internal energy at 298.15 K (Hartree): -460.118194
Enthalpy at 298.15 K (Hartree): -460.11725
Free energy at 298.15 K (Hartree): -460.163809
Heat capacity at 298.15 K (cal/mol K): 33.289
Atomization energy at 0 K (kcal/mol): -1788.9189724341
Atomization energy at 298.15 K (kcal/mol): -1799.6989495451
Atomization enthalpy at 298.15 K (kcal/mol): -1810.3678575631
Atomization free energy at 298.15 K (kcal/mol): -1661.6695598691