Molecule SMILES: CC1C2CCC1CCC2
Rotational constants A, B, C (GHz): 2.34123, 1.57081, 1.48063
Dipole moment mu (Debye): 0.0346
Isotropic polarizability alpha (Bohr^3): 90.24
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3568
Electronic spatial extent r2 (Bohr^2): 1109.5934
Zero-point vibrational energy (Hartree): 0.233887
Internal energy at 0 K (Hartree): -352.397896
Internal energy at 298.15 K (Hartree): -352.38987
Enthalpy at 298.15 K (Hartree): -352.388925
Free energy at 298.15 K (Hartree): -352.429669
Heat capacity at 298.15 K (cal/mol K): 33.892
Atomization energy at 0 K (kcal/mol): -2367.32790322
Atomization energy at 298.15 K (kcal/mol): -2384.5109821671
Atomization enthalpy at 298.15 K (kcal/mol): -2398.737238706
Atomization free energy at 298.15 K (kcal/mol): -2198.153986856