Molecule SMILES: COC1OC(C)C2OC12
Rotational constants A, B, C (GHz): 2.88706, 1.35661, 1.07609
Dipole moment mu (Debye): 2.4205
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1179.7757
Zero-point vibrational energy (Hartree): 0.158057
Internal energy at 0 K (Hartree): -460.140364
Internal energy at 298.15 K (Hartree): -460.131602
Enthalpy at 298.15 K (Hartree): -460.130658
Free energy at 298.15 K (Hartree): -460.174147
Heat capacity at 298.15 K (cal/mol K): 32.159
Atomization energy at 0 K (kcal/mol): -1796.7245568851
Atomization energy at 298.15 K (kcal/mol): -1808.112590217
Atomization enthalpy at 298.15 K (kcal/mol): -1818.781498235
Atomization free energy at 298.15 K (kcal/mol): -1668.156747911