Molecule SMILES: CC1(C)CC11CC2CC12
Rotational constants A, B, C (GHz): 2.81075, 1.32775, 1.19558
Dipole moment mu (Debye): 0.201
Isotropic polarizability alpha (Bohr^3): 89.94
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1193.3678
Zero-point vibrational energy (Hartree): 0.204972
Internal energy at 0 K (Hartree): -351.120067
Internal energy at 298.15 K (Hartree): -351.110948
Enthalpy at 298.15 K (Hartree): -351.110004
Free energy at 298.15 K (Hartree): -351.153247
Heat capacity at 298.15 K (cal/mol K): 36.232
Atomization energy at 0 K (kcal/mol): -2193.3303251731
Atomization energy at 298.15 K (kcal/mol): -2208.0504312951
Atomization enthalpy at 298.15 K (kcal/mol): -2221.091323333
Atomization free energy at 298.15 K (kcal/mol): -2038.4102757441