Molecule SMILES: CC1CC2CC1CCC2
Rotational constants A, B, C (GHz): 2.23832, 1.64952, 1.46429
Dipole moment mu (Debye): 0.0715
Isotropic polarizability alpha (Bohr^3): 90.33
HOMO energy (Hartree): -0.2843
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3575
Electronic spatial extent r2 (Bohr^2): 1105.5136
Zero-point vibrational energy (Hartree): 0.233847
Internal energy at 0 K (Hartree): -352.396275
Internal energy at 298.15 K (Hartree): -352.388275
Enthalpy at 298.15 K (Hartree): -352.387331
Free energy at 298.15 K (Hartree): -352.428054
Heat capacity at 298.15 K (cal/mol K): 33.886
Atomization energy at 0 K (kcal/mol): -2366.310711131
Atomization energy at 298.15 K (kcal/mol): -2383.5101053121
Atomization enthalpy at 298.15 K (kcal/mol): -2397.73698936
Atomization free energy at 298.15 K (kcal/mol): -2197.140559821