Molecule SMILES: O=C1CC2OC2C2OC12
Rotational constants A, B, C (GHz): 2.8798, 1.76445, 1.29242
Dipole moment mu (Debye): 2.2593
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 942.2423
Zero-point vibrational energy (Hartree): 0.113115
Internal energy at 0 K (Hartree): -457.74215
Internal energy at 298.15 K (Hartree): -457.735328
Enthalpy at 298.15 K (Hartree): -457.734384
Free energy at 298.15 K (Hartree): -457.773529
Heat capacity at 298.15 K (cal/mol K): 26.549
Atomization energy at 0 K (kcal/mol): -1547.5269277871
Atomization energy at 298.15 K (kcal/mol): -1556.578117603
Atomization enthalpy at 298.15 K (kcal/mol): -1564.875041601
Atomization free energy at 298.15 K (kcal/mol): -1444.192510721