Molecule SMILES: CC12CC3(C)C1CC23C
Rotational constants A, B, C (GHz): 2.2824, 1.61975, 1.45441
Dipole moment mu (Debye): 0.1814
Isotropic polarizability alpha (Bohr^3): 90.77
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3486
Electronic spatial extent r2 (Bohr^2): 1106.1159
Zero-point vibrational energy (Hartree): 0.204295
Internal energy at 0 K (Hartree): -351.106696
Internal energy at 298.15 K (Hartree): -351.097476
Enthalpy at 298.15 K (Hartree): -351.096532
Free energy at 298.15 K (Hartree): -351.139548
Heat capacity at 298.15 K (cal/mol K): 36.647
Atomization energy at 0 K (kcal/mol): -2184.939902334
Atomization energy at 298.15 K (kcal/mol): -2199.596630047
Atomization enthalpy at 298.15 K (kcal/mol): -2212.637522085
Atomization free energy at 298.15 K (kcal/mol): -2029.8140299531