Molecule SMILES: O=C1C2OC3C2OCC13
Rotational constants A, B, C (GHz): 2.50874, 2.24899, 1.64772
Dipole moment mu (Debye): 2.6308
Isotropic polarizability alpha (Bohr^3): 63.01
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 832.8193
Zero-point vibrational energy (Hartree): 0.114706
Internal energy at 0 K (Hartree): -457.742912
Internal energy at 298.15 K (Hartree): -457.736796
Enthalpy at 298.15 K (Hartree): -457.735852
Free energy at 298.15 K (Hartree): -457.773383
Heat capacity at 298.15 K (cal/mol K): 24.751
Atomization energy at 0 K (kcal/mol): -1548.0050896451
Atomization energy at 298.15 K (kcal/mol): -1557.499300815
Atomization enthalpy at 298.15 K (kcal/mol): -1565.796224813
Atomization free energy at 298.15 K (kcal/mol): -1444.100894407