Molecule SMILES: COC1COC(=O)O1
Rotational constants A, B, C (GHz): 4.18061, 1.61144, 1.28945
Dipole moment mu (Debye): 4.8825
Isotropic polarizability alpha (Bohr^3): 54.28
HOMO energy (Hartree): -0.2898
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 922.167
Zero-point vibrational energy (Hartree): 0.107439
Internal energy at 0 K (Hartree): -456.859049
Internal energy at 298.15 K (Hartree): -456.851772
Enthalpy at 298.15 K (Hartree): -456.850827
Free energy at 298.15 K (Hartree): -456.89132
Heat capacity at 298.15 K (cal/mol K): 25.237
Atomization energy at 0 K (kcal/mol): -1388.0543005631
Atomization energy at 298.15 K (kcal/mol): -1395.930166022
Atomization enthalpy at 298.15 K (kcal/mol): -1403.6340940151
Atomization free energy at 298.15 K (kcal/mol): -1294.150716258