Molecule SMILES: CC1CC2CC(C)C12C
Rotational constants A, B, C (GHz): 1.8286, 1.5564, 1.45032
Dipole moment mu (Debye): 0.1691
Isotropic polarizability alpha (Bohr^3): 92.08
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1186.6567
Zero-point vibrational energy (Hartree): 0.228667
Internal energy at 0 K (Hartree): -352.3406
Internal energy at 298.15 K (Hartree): -352.330883
Enthalpy at 298.15 K (Hartree): -352.329939
Free energy at 298.15 K (Hartree): -352.374551
Heat capacity at 298.15 K (cal/mol K): 38.199
Atomization energy at 0 K (kcal/mol): -2331.374147556
Atomization energy at 298.15 K (kcal/mol): -2347.4961087841
Atomization enthalpy at 298.15 K (kcal/mol): -2361.722992832
Atomization free energy at 298.15 K (kcal/mol): -2163.5669457941