Molecule SMILES: O=C1OC2COC(C2)O1
Rotational constants A, B, C (GHz): 3.19545, 1.69017, 1.48477
Dipole moment mu (Debye): 5.4608
Isotropic polarizability alpha (Bohr^3): 60.12
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 893.9471
Zero-point vibrational energy (Hartree): 0.115231
Internal energy at 0 K (Hartree): -494.953312
Internal energy at 298.15 K (Hartree): -494.946895
Enthalpy at 298.15 K (Hartree): -494.945951
Free energy at 298.15 K (Hartree): -494.98435
Heat capacity at 298.15 K (cal/mol K): 25.137
Atomization energy at 0 K (kcal/mol): -1543.3571304821
Atomization energy at 298.15 K (kcal/mol): -1552.6618339341
Atomization enthalpy at 298.15 K (kcal/mol): -1560.958757932
Atomization free energy at 298.15 K (kcal/mol): -1439.552709175