Molecule SMILES: O=C1OCOCC2CC12
Rotational constants A, B, C (GHz): 2.51828, 1.76632, 1.19479
Dipole moment mu (Debye): 3.9884
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1023.661
Zero-point vibrational energy (Hartree): 0.13789
Internal energy at 0 K (Hartree): -458.978709
Internal energy at 298.15 K (Hartree): -458.971263
Enthalpy at 298.15 K (Hartree): -458.970319
Free energy at 298.15 K (Hartree): -459.011033
Heat capacity at 298.15 K (cal/mol K): 28.444
Atomization energy at 0 K (kcal/mol): -1695.627209404
Atomization energy at 298.15 K (kcal/mol): -1706.063939092
Atomization enthalpy at 298.15 K (kcal/mol): -1715.5468551
Atomization free energy at 298.15 K (kcal/mol): -1579.5148265711