Molecule SMILES: OCC12CCC(O1)C2O
Rotational constants A, B, C (GHz): 2.33285, 1.65068, 1.21501
Dipole moment mu (Debye): 1.661
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1072.5824
Zero-point vibrational energy (Hartree): 0.160035
Internal energy at 0 K (Hartree): -460.135478
Internal energy at 298.15 K (Hartree): -460.127322
Enthalpy at 298.15 K (Hartree): -460.126378
Free energy at 298.15 K (Hartree): -460.16802
Heat capacity at 298.15 K (cal/mol K): 32.182
Atomization energy at 0 K (kcal/mol): -1793.6585479111
Atomization energy at 298.15 K (kcal/mol): -1805.4268516971
Atomization enthalpy at 298.15 K (kcal/mol): -1816.095759715
Atomization free energy at 298.15 K (kcal/mol): -1664.312000268