Molecule SMILES: O=C1OC2CCC2O1
Rotational constants A, B, C (GHz): 4.68712, 1.89473, 1.59437
Dipole moment mu (Debye): 5.1591
Isotropic polarizability alpha (Bohr^3): 56.67
HOMO energy (Hartree): -0.2921
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 791.2505
Zero-point vibrational energy (Hartree): 0.10885
Internal energy at 0 K (Hartree): -419.719433
Internal energy at 298.15 K (Hartree): -419.713185
Enthalpy at 298.15 K (Hartree): -419.712241
Free energy at 298.15 K (Hartree): -419.75129
Heat capacity at 298.15 K (cal/mol K): 22.987
Atomization energy at 0 K (kcal/mol): -1437.119856782
Atomization energy at 298.15 K (kcal/mol): -1445.642056511
Atomization enthalpy at 298.15 K (kcal/mol): -1453.346612013
Atomization free energy at 298.15 K (kcal/mol): -1343.212507423