Molecule SMILES: O=C1C2OC3C2OC13
Rotational constants A, B, C (GHz): 3.66751, 2.72851, 2.09711
Dipole moment mu (Debye): 2.699
Isotropic polarizability alpha (Bohr^3): 52.56
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 642.6294
Zero-point vibrational energy (Hartree): 0.084615
Internal energy at 0 K (Hartree): -418.411934
Internal energy at 298.15 K (Hartree): -418.406694
Enthalpy at 298.15 K (Hartree): -418.40575
Free energy at 298.15 K (Hartree): -418.441226
Heat capacity at 298.15 K (cal/mol K): 20.863
Atomization energy at 0 K (kcal/mol): -1244.504086705
Atomization energy at 298.15 K (kcal/mol): -1251.881710018
Atomization enthalpy at 298.15 K (kcal/mol): -1258.40027351
Atomization free energy at 298.15 K (kcal/mol): -1162.358138533