Molecule SMILES: CCC1C2CC1(C)C2C
Rotational constants A, B, C (GHz): 2.24712, 1.21742, 1.06896
Dipole moment mu (Debye): 0.23
Isotropic polarizability alpha (Bohr^3): 93.98
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): 0.095
HOMO-LUMO gap (Hartree): 0.3756
Electronic spatial extent r2 (Bohr^2): 1360.6714
Zero-point vibrational energy (Hartree): 0.228433
Internal energy at 0 K (Hartree): -352.319939
Internal energy at 298.15 K (Hartree): -352.309938
Enthalpy at 298.15 K (Hartree): -352.308994
Free energy at 298.15 K (Hartree): -352.35456
Heat capacity at 298.15 K (cal/mol K): 38.485
Atomization energy at 0 K (kcal/mol): -2318.409184107
Atomization energy at 298.15 K (kcal/mol): -2334.3529327791
Atomization enthalpy at 298.15 K (kcal/mol): -2348.579816827
Atomization free energy at 298.15 K (kcal/mol): -2151.022413375