Molecule SMILES: CC1(C)C2CC2C2CC12
Rotational constants A, B, C (GHz): 2.29265, 1.70475, 1.4668
Dipole moment mu (Debye): 0.3115
Isotropic polarizability alpha (Bohr^3): 87.4
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1070.5775
Zero-point vibrational energy (Hartree): 0.206923
Internal energy at 0 K (Hartree): -351.141789
Internal energy at 298.15 K (Hartree): -351.133457
Enthalpy at 298.15 K (Hartree): -351.132512
Free energy at 298.15 K (Hartree): -351.173749
Heat capacity at 298.15 K (cal/mol K): 34.941
Atomization energy at 0 K (kcal/mol): -2206.9610756711
Atomization energy at 298.15 K (kcal/mol): -2222.1750313761
Atomization enthalpy at 298.15 K (kcal/mol): -2235.215295905
Atomization free energy at 298.15 K (kcal/mol): -2051.275465262