Molecule SMILES: OCCC1COCO1
Rotational constants A, B, C (GHz): 5.80711, 1.00812, 0.9171
Dipole moment mu (Debye): 0.8498
Isotropic polarizability alpha (Bohr^3): 64.06
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1245.6233
Zero-point vibrational energy (Hartree): 0.15396
Internal energy at 0 K (Hartree): -422.066371
Internal energy at 298.15 K (Hartree): -422.057918
Enthalpy at 298.15 K (Hartree): -422.056974
Free energy at 298.15 K (Hartree): -422.100548
Heat capacity at 298.15 K (cal/mol K): 29.405
Atomization energy at 0 K (kcal/mol): -1654.1413343961
Atomization energy at 298.15 K (kcal/mol): -1664.834087756
Atomization enthalpy at 298.15 K (kcal/mol): -1674.9106272781
Atomization free energy at 298.15 K (kcal/mol): -1534.9478823731