Molecule SMILES: CCCC12CC(C1)C2C
Rotational constants A, B, C (GHz): 2.99057, 0.95434, 0.84173
Dipole moment mu (Debye): 0.2028
Isotropic polarizability alpha (Bohr^3): 93.97
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.092
HOMO-LUMO gap (Hartree): 0.3683
Electronic spatial extent r2 (Bohr^2): 1545.9932
Zero-point vibrational energy (Hartree): 0.229078
Internal energy at 0 K (Hartree): -352.320522
Internal energy at 298.15 K (Hartree): -352.310788
Enthalpy at 298.15 K (Hartree): -352.309844
Free energy at 298.15 K (Hartree): -352.355302
Heat capacity at 298.15 K (cal/mol K): 37.426
Atomization energy at 0 K (kcal/mol): -2318.775021854
Atomization energy at 298.15 K (kcal/mol): -2334.8863154291
Atomization enthalpy at 298.15 K (kcal/mol): -2349.113199477
Atomization free energy at 298.15 K (kcal/mol): -2151.4880250531