Molecule SMILES: O=C1C2C3OC1OC23
Rotational constants A, B, C (GHz): 3.95913, 2.41862, 2.29499
Dipole moment mu (Debye): 2.866
Isotropic polarizability alpha (Bohr^3): 51.7
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 636.5727
Zero-point vibrational energy (Hartree): 0.085379
Internal energy at 0 K (Hartree): -418.459275
Internal energy at 298.15 K (Hartree): -418.454116
Enthalpy at 298.15 K (Hartree): -418.453172
Free energy at 298.15 K (Hartree): -418.488483
Heat capacity at 298.15 K (cal/mol K): 20.7
Atomization energy at 0 K (kcal/mol): -1274.2109902741
Atomization energy at 298.15 K (kcal/mol): -1281.639441816
Atomization enthalpy at 298.15 K (kcal/mol): -1288.158005308
Atomization free energy at 298.15 K (kcal/mol): -1192.012331346