Molecule SMILES: O=C1OCC2COCC12
Rotational constants A, B, C (GHz): 2.81966, 1.68452, 1.24096
Dipole moment mu (Debye): 4.4533
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1000.1696
Zero-point vibrational energy (Hartree): 0.139101
Internal energy at 0 K (Hartree): -459.012485
Internal energy at 298.15 K (Hartree): -459.00531
Enthalpy at 298.15 K (Hartree): -459.004366
Free energy at 298.15 K (Hartree): -459.045428
Heat capacity at 298.15 K (cal/mol K): 26.811
Atomization energy at 0 K (kcal/mol): -1716.8219533881
Atomization energy at 298.15 K (kcal/mol): -1727.4287380151
Atomization enthalpy at 298.15 K (kcal/mol): -1736.911654023
Atomization free energy at 298.15 K (kcal/mol): -1601.0979986261