Molecule SMILES: O=C1OCOCC2OC12
Rotational constants A, B, C (GHz): 2.60696, 1.79585, 1.18447
Dipole moment mu (Debye): 4.6816
Isotropic polarizability alpha (Bohr^3): 61.95
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 991.627
Zero-point vibrational energy (Hartree): 0.113427
Internal energy at 0 K (Hartree): -494.89473
Internal energy at 298.15 K (Hartree): -494.887414
Enthalpy at 298.15 K (Hartree): -494.886469
Free energy at 298.15 K (Hartree): -494.927286
Heat capacity at 298.15 K (cal/mol K): 26.924
Atomization energy at 0 K (kcal/mol): -1506.5963982441
Atomization energy at 298.15 K (kcal/mol): -1515.336971105
Atomization enthalpy at 298.15 K (kcal/mol): -1523.633267594
Atomization free energy at 298.15 K (kcal/mol): -1403.744535599