Molecule SMILES: CC1CC2C3CC(=C1)C23
Rotational constants A, B, C (GHz): 3.58466, 1.41869, 1.19525
Dipole moment mu (Debye): 0.6986
Isotropic polarizability alpha (Bohr^3): 88.78
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1111.9697
Zero-point vibrational energy (Hartree): 0.184327
Internal energy at 0 K (Hartree): -349.89741
Internal energy at 298.15 K (Hartree): -349.889883
Enthalpy at 298.15 K (Hartree): -349.888939
Free energy at 298.15 K (Hartree): -349.92884
Heat capacity at 298.15 K (cal/mol K): 31.454
Atomization energy at 0 K (kcal/mol): -2053.953673674
Atomization energy at 298.15 K (kcal/mol): -2067.8956686361
Atomization enthalpy at 298.15 K (kcal/mol): -2079.750568664
Atomization free energy at 298.15 K (kcal/mol): -1911.306445267