Molecule SMILES: OCC1OC2CCC1O2
Rotational constants A, B, C (GHz): 3.1976, 1.30716, 1.24448
Dipole moment mu (Debye): 2.1757
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3349
Electronic spatial extent r2 (Bohr^2): 1083.1164
Zero-point vibrational energy (Hartree): 0.161953
Internal energy at 0 K (Hartree): -460.166365
Internal energy at 298.15 K (Hartree): -460.15886
Enthalpy at 298.15 K (Hartree): -460.157916
Free energy at 298.15 K (Hartree): -460.198504
Heat capacity at 298.15 K (cal/mol K): 29.705
Atomization energy at 0 K (kcal/mol): -1813.0404183941
Atomization energy at 298.15 K (kcal/mol): -1825.217230539
Atomization enthalpy at 298.15 K (kcal/mol): -1835.886138557
Atomization free energy at 298.15 K (kcal/mol): -1683.440984624