Molecule SMILES: CCC12CC(C1C)C2C
Rotational constants A, B, C (GHz): 1.89829, 1.47879, 1.12561
Dipole moment mu (Debye): 0.2381
Isotropic polarizability alpha (Bohr^3): 93.5
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3634
Electronic spatial extent r2 (Bohr^2): 1301.9389
Zero-point vibrational energy (Hartree): 0.22826
Internal energy at 0 K (Hartree): -352.319972
Internal energy at 298.15 K (Hartree): -352.309893
Enthalpy at 298.15 K (Hartree): -352.308949
Free energy at 298.15 K (Hartree): -352.354649
Heat capacity at 298.15 K (cal/mol K): 38.591
Atomization energy at 0 K (kcal/mol): -2318.4298919041
Atomization energy at 298.15 K (kcal/mol): -2334.3246948741
Atomization enthalpy at 298.15 K (kcal/mol): -2348.551578922
Atomization free energy at 298.15 K (kcal/mol): -2151.0782616761