Molecule SMILES: CC1CC11C2CC1C2C
Rotational constants A, B, C (GHz): 2.8723, 1.35, 1.11131
Dipole moment mu (Debye): 0.0235
Isotropic polarizability alpha (Bohr^3): 91.04
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.095
HOMO-LUMO gap (Hartree): 0.349
Electronic spatial extent r2 (Bohr^2): 1224.4894
Zero-point vibrational energy (Hartree): 0.20576
Internal energy at 0 K (Hartree): -351.090933
Internal energy at 298.15 K (Hartree): -351.082127
Enthalpy at 298.15 K (Hartree): -351.081183
Free energy at 298.15 K (Hartree): -351.123817
Heat capacity at 298.15 K (cal/mol K): 35.212
Atomization energy at 0 K (kcal/mol): -2175.0484779671
Atomization energy at 298.15 K (kcal/mol): -2189.9649944061
Atomization enthalpy at 298.15 K (kcal/mol): -2203.005886444
Atomization free energy at 298.15 K (kcal/mol): -2019.942685874