Molecule SMILES: OC12COC(C1)C1OC21
Rotational constants A, B, C (GHz): 2.39374, 2.19904, 1.54158
Dipole moment mu (Debye): 1.6053
Isotropic polarizability alpha (Bohr^3): 65.45
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 884.191
Zero-point vibrational energy (Hartree): 0.137441
Internal energy at 0 K (Hartree): -458.934735
Internal energy at 298.15 K (Hartree): -458.92799
Enthalpy at 298.15 K (Hartree): -458.927046
Free energy at 298.15 K (Hartree): -458.965379
Heat capacity at 298.15 K (cal/mol K): 28.205
Atomization energy at 0 K (kcal/mol): -1668.0331286381
Atomization energy at 298.15 K (kcal/mol): -1678.909742135
Atomization enthalpy at 298.15 K (kcal/mol): -1688.392658143
Atomization free energy at 298.15 K (kcal/mol): -1550.866530685