Molecule SMILES: CC1C2CC(C)C12
Rotational constants A, B, C (GHz): 3.66217, 2.54606, 2.04796
Dipole moment mu (Debye): 0.2062
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 752.0011
Zero-point vibrational energy (Hartree): 0.172249
Internal energy at 0 K (Hartree): -273.75753
Internal energy at 298.15 K (Hartree): -273.750304
Enthalpy at 298.15 K (Hartree): -273.749359
Free energy at 298.15 K (Hartree): -273.788179
Heat capacity at 298.15 K (cal/mol K): 28.083
Atomization energy at 0 K (kcal/mol): -1773.87381665
Atomization energy at 298.15 K (kcal/mol): -1786.2263313151
Atomization enthalpy at 298.15 K (kcal/mol): -1796.895866842
Atomization free energy at 298.15 K (kcal/mol): -1648.990740524