Molecule SMILES: OCCC1CC2OC2C1
Rotational constants A, B, C (GHz): 3.49575, 0.89551, 0.87937
Dipole moment mu (Debye): 2.8723
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 1421.3706
Zero-point vibrational energy (Hartree): 0.183203
Internal energy at 0 K (Hartree): -424.215543
Internal energy at 298.15 K (Hartree): -424.206682
Enthalpy at 298.15 K (Hartree): -424.205737
Free energy at 298.15 K (Hartree): -424.249661
Heat capacity at 298.15 K (cal/mol K): 33.359
Atomization energy at 0 K (kcal/mol): -1980.2332888451
Atomization energy at 298.15 K (kcal/mol): -1993.336931783
Atomization enthalpy at 298.15 K (kcal/mol): -2005.191204302
Atomization free energy at 298.15 K (kcal/mol): -1838.760757286