Molecule SMILES: O=C1OCCCC2OC12
Rotational constants A, B, C (GHz): 2.48678, 1.74262, 1.15609
Dipole moment mu (Debye): 4.7733
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1047.6598
Zero-point vibrational energy (Hartree): 0.137243
Internal energy at 0 K (Hartree): -458.974141
Internal energy at 298.15 K (Hartree): -458.966479
Enthalpy at 298.15 K (Hartree): -458.965535
Free energy at 298.15 K (Hartree): -459.007105
Heat capacity at 298.15 K (cal/mol K): 28.736
Atomization energy at 0 K (kcal/mol): -1692.7607482921
Atomization energy at 298.15 K (kcal/mol): -1703.0619360361
Atomization enthalpy at 298.15 K (kcal/mol): -1712.544852044
Atomization free energy at 298.15 K (kcal/mol): -1577.0499712191