Molecule SMILES: O=C1OC2CCC1OC2
Rotational constants A, B, C (GHz): 2.54753, 1.74115, 1.72246
Dipole moment mu (Debye): 4.3454
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 905.7259
Zero-point vibrational energy (Hartree): 0.139192
Internal energy at 0 K (Hartree): -459.009826
Internal energy at 298.15 K (Hartree): -459.002976
Enthalpy at 298.15 K (Hartree): -459.002032
Free energy at 298.15 K (Hartree): -459.041095
Heat capacity at 298.15 K (cal/mol K): 27.039
Atomization energy at 0 K (kcal/mol): -1715.1534069571
Atomization energy at 298.15 K (kcal/mol): -1725.964132009
Atomization enthalpy at 298.15 K (kcal/mol): -1735.447048017
Atomization free energy at 298.15 K (kcal/mol): -1598.379002129