Molecule SMILES: CC1(C)C2CC3(CC3)C12
Rotational constants A, B, C (GHz): 3.15592, 1.21338, 1.14716
Dipole moment mu (Debye): 0.1916
Isotropic polarizability alpha (Bohr^3): 90.64
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0954
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1233.2145
Zero-point vibrational energy (Hartree): 0.205102
Internal energy at 0 K (Hartree): -351.118159
Internal energy at 298.15 K (Hartree): -351.109133
Enthalpy at 298.15 K (Hartree): -351.108189
Free energy at 298.15 K (Hartree): -351.151064
Heat capacity at 298.15 K (cal/mol K): 36.28
Atomization energy at 0 K (kcal/mol): -2192.133038001
Atomization energy at 298.15 K (kcal/mol): -2206.9115024601
Atomization enthalpy at 298.15 K (kcal/mol): -2219.952394498
Atomization free energy at 298.15 K (kcal/mol): -2037.0404235971