Molecule SMILES: O=C1OC2CC11OCC21
Rotational constants A, B, C (GHz): 2.53724, 2.18939, 1.60361
Dipole moment mu (Debye): 4.5124
Isotropic polarizability alpha (Bohr^3): 64.93
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 849.5908
Zero-point vibrational energy (Hartree): 0.113438
Internal energy at 0 K (Hartree): -457.669803
Internal energy at 298.15 K (Hartree): -457.663478
Enthalpy at 298.15 K (Hartree): -457.662534
Free energy at 298.15 K (Hartree): -457.700302
Heat capacity at 298.15 K (cal/mol K): 25.83
Atomization energy at 0 K (kcal/mol): -1502.1285341641
Atomization energy at 298.15 K (kcal/mol): -1511.4915959531
Atomization enthalpy at 298.15 K (kcal/mol): -1519.788519951
Atomization free energy at 298.15 K (kcal/mol): -1398.2419091781