Molecule SMILES: COC12COC(CO1)C2
Rotational constants A, B, C (GHz): 3.18478, 1.47745, 1.35289
Dipole moment mu (Debye): 0.1947
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1025.6188
Zero-point vibrational energy (Hartree): 0.16027
Internal energy at 0 K (Hartree): -460.153004
Internal energy at 298.15 K (Hartree): -460.145211
Enthalpy at 298.15 K (Hartree): -460.144266
Free energy at 298.15 K (Hartree): -460.185229
Heat capacity at 298.15 K (cal/mol K): 30.386
Atomization energy at 0 K (kcal/mol): -1804.6562706451
Atomization energy at 298.15 K (kcal/mol): -1816.6523601981
Atomization enthalpy at 298.15 K (kcal/mol): -1827.3206407071
Atomization free energy at 298.15 K (kcal/mol): -1675.110802649