Molecule SMILES: OCCC1C2CC1C2
Rotational constants A, B, C (GHz): 5.72527, 1.02541, 1.00828
Dipole moment mu (Debye): 1.3187
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3433
Electronic spatial extent r2 (Bohr^2): 1228.9303
Zero-point vibrational energy (Hartree): 0.17823
Internal energy at 0 K (Hartree): -348.944228
Internal energy at 298.15 K (Hartree): -348.936369
Enthalpy at 298.15 K (Hartree): -348.935425
Free energy at 298.15 K (Hartree): -348.976989
Heat capacity at 298.15 K (cal/mol K): 29.853
Atomization energy at 0 K (kcal/mol): -1850.504588221
Atomization energy at 298.15 K (kcal/mol): -1863.348442433
Atomization enthalpy at 298.15 K (kcal/mol): -1874.610973965
Atomization free energy at 298.15 K (kcal/mol): -1717.5636690261