Molecule SMILES: O=C1CC2CCOC2O1
Rotational constants A, B, C (GHz): 3.2423, 1.44924, 1.23817
Dipole moment mu (Debye): 4.6511
Isotropic polarizability alpha (Bohr^3): 66.58
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1025.8362
Zero-point vibrational energy (Hartree): 0.138837
Internal energy at 0 K (Hartree): -459.026394
Internal energy at 298.15 K (Hartree): -459.019267
Enthalpy at 298.15 K (Hartree): -459.018323
Free energy at 298.15 K (Hartree): -459.059188
Heat capacity at 298.15 K (cal/mol K): 27.064
Atomization energy at 0 K (kcal/mol): -1725.5499760691
Atomization energy at 298.15 K (kcal/mol): -1736.186881128
Atomization enthalpy at 298.15 K (kcal/mol): -1745.669797136
Atomization free energy at 298.15 K (kcal/mol): -1609.732522466