Molecule SMILES: C1OCC2C3OC3C2O1
Rotational constants A, B, C (GHz): 2.99102, 1.78056, 1.46776
Dipole moment mu (Debye): 3.2686
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 920.4018
Zero-point vibrational energy (Hartree): 0.137728
Internal energy at 0 K (Hartree): -458.907378
Internal energy at 298.15 K (Hartree): -458.900555
Enthalpy at 298.15 K (Hartree): -458.899611
Free energy at 298.15 K (Hartree): -458.938795
Heat capacity at 298.15 K (cal/mol K): 26.784
Atomization energy at 0 K (kcal/mol): -1650.8663649251
Atomization energy at 298.15 K (kcal/mol): -1661.69403272
Atomization enthalpy at 298.15 K (kcal/mol): -1671.176948728
Atomization free energy at 298.15 K (kcal/mol): -1534.1848314291