Molecule SMILES: O=C1C2CC3OC2OC13
Rotational constants A, B, C (GHz): 3.25993, 1.95874, 1.68198
Dipole moment mu (Debye): 2.3384
Isotropic polarizability alpha (Bohr^3): 62.74
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 812.9926
Zero-point vibrational energy (Hartree): 0.115604
Internal energy at 0 K (Hartree): -457.759461
Internal energy at 298.15 K (Hartree): -457.753768
Enthalpy at 298.15 K (Hartree): -457.752824
Free energy at 298.15 K (Hartree): -457.789407
Heat capacity at 298.15 K (cal/mol K): 23.987
Atomization energy at 0 K (kcal/mol): -1558.3897360861
Atomization energy at 298.15 K (kcal/mol): -1568.1493835631
Atomization enthalpy at 298.15 K (kcal/mol): -1576.446307561
Atomization free energy at 298.15 K (kcal/mol): -1454.1560986231