Molecule SMILES: C1COCOC(=O)OC1
Rotational constants A, B, C (GHz): 2.29758, 1.8085, 1.25136
Dipole moment mu (Debye): 3.4499
Isotropic polarizability alpha (Bohr^3): 64.28
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1014.4144
Zero-point vibrational energy (Hartree): 0.137677
Internal energy at 0 K (Hartree): -496.130063
Internal energy at 298.15 K (Hartree): -496.12242
Enthalpy at 298.15 K (Hartree): -496.121476
Free energy at 298.15 K (Hartree): -496.162471
Heat capacity at 298.15 K (cal/mol K): 28.859
Atomization energy at 0 K (kcal/mol): -1653.9273538271
Atomization energy at 298.15 K (kcal/mol): -1664.2398367331
Atomization enthalpy at 298.15 K (kcal/mol): -1673.722752741
Atomization free energy at 298.15 K (kcal/mol): -1537.6116580781