Molecule SMILES: OCC1OC2CC1C2
Rotational constants A, B, C (GHz): 4.65217, 1.55212, 1.46976
Dipole moment mu (Debye): 2.7941
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 912.6061
Zero-point vibrational energy (Hartree): 0.155925
Internal energy at 0 K (Hartree): -384.912006
Internal energy at 298.15 K (Hartree): -384.905187
Enthalpy at 298.15 K (Hartree): -384.904243
Free energy at 298.15 K (Hartree): -384.943033
Heat capacity at 298.15 K (cal/mol K): 27.191
Atomization energy at 0 K (kcal/mol): -1693.9517603741
Atomization energy at 298.15 K (kcal/mol): -1705.6704909491
Atomization enthalpy at 298.15 K (kcal/mol): -1715.747030471
Atomization free energy at 298.15 K (kcal/mol): -1573.0376786731