Molecule SMILES: OCC12CC1CCC2
Rotational constants A, B, C (GHz): 4.00257, 1.53626, 1.33089
Dipole moment mu (Debye): 1.3497
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3343
Electronic spatial extent r2 (Bohr^2): 996.1628
Zero-point vibrational energy (Hartree): 0.178831
Internal energy at 0 K (Hartree): -349.005076
Internal energy at 298.15 K (Hartree): -348.997287
Enthalpy at 298.15 K (Hartree): -348.996343
Free energy at 298.15 K (Hartree): -349.036982
Heat capacity at 298.15 K (cal/mol K): 30.376
Atomization energy at 0 K (kcal/mol): -1888.687255853
Atomization energy at 298.15 K (kcal/mol): -1901.575035695
Atomization enthalpy at 298.15 K (kcal/mol): -1912.837567227
Atomization free energy at 298.15 K (kcal/mol): -1755.209816463