Molecule SMILES: CC1CC2CC(C)(C)C12
Rotational constants A, B, C (GHz): 2.35656, 1.44429, 1.1667
Dipole moment mu (Debye): 0.129
Isotropic polarizability alpha (Bohr^3): 92.25
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1235.0169
Zero-point vibrational energy (Hartree): 0.22881
Internal energy at 0 K (Hartree): -352.33826
Internal energy at 298.15 K (Hartree): -352.32878
Enthalpy at 298.15 K (Hartree): -352.327835
Free energy at 298.15 K (Hartree): -352.3718
Heat capacity at 298.15 K (cal/mol K): 37.961
Atomization energy at 0 K (kcal/mol): -2329.905776496
Atomization energy at 298.15 K (kcal/mol): -2346.1764573571
Atomization enthalpy at 298.15 K (kcal/mol): -2360.402713896
Atomization free energy at 298.15 K (kcal/mol): -2161.8406685351