Molecule SMILES: COC1CCC2(CC2)C1
Rotational constants A, B, C (GHz): 4.13469, 0.92195, 0.83457
Dipole moment mu (Debye): 1.0933
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1479.5074
Zero-point vibrational energy (Hartree): 0.206279
Internal energy at 0 K (Hartree): -388.283572
Internal energy at 298.15 K (Hartree): -388.274332
Enthalpy at 298.15 K (Hartree): -388.273388
Free energy at 298.15 K (Hartree): -388.318489
Heat capacity at 298.15 K (cal/mol K): 35.206
Atomization energy at 0 K (kcal/mol): -2159.255331455
Atomization energy at 298.15 K (kcal/mol): -2173.898881479
Atomization enthalpy at 298.15 K (kcal/mol): -2186.939773517
Atomization free energy at 298.15 K (kcal/mol): -2005.1692414871