Molecule SMILES: OC12C3OCC1COC23
Rotational constants A, B, C (GHz): 2.25108, 2.02698, 1.71234
Dipole moment mu (Debye): 2.6237
Isotropic polarizability alpha (Bohr^3): 66.32
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 890.7099
Zero-point vibrational energy (Hartree): 0.137418
Internal energy at 0 K (Hartree): -458.932327
Internal energy at 298.15 K (Hartree): -458.925319
Enthalpy at 298.15 K (Hartree): -458.924375
Free energy at 298.15 K (Hartree): -458.963476
Heat capacity at 298.15 K (cal/mol K): 28.149
Atomization energy at 0 K (kcal/mol): -1666.5220869661
Atomization energy at 298.15 K (kcal/mol): -1677.233665596
Atomization enthalpy at 298.15 K (kcal/mol): -1686.716581604
Atomization free energy at 298.15 K (kcal/mol): -1549.6723810581