Molecule SMILES: CC1C2CC1(C)C2C
Rotational constants A, B, C (GHz): 2.59921, 1.87255, 1.62443
Dipole moment mu (Debye): 0.2259
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): 0.095
HOMO-LUMO gap (Hartree): 0.3762
Electronic spatial extent r2 (Bohr^2): 985.0538
Zero-point vibrational energy (Hartree): 0.199874
Internal energy at 0 K (Hartree): -313.032184
Internal energy at 298.15 K (Hartree): -313.023528
Enthalpy at 298.15 K (Hartree): -313.022584
Free energy at 298.15 K (Hartree): -313.064525
Heat capacity at 298.15 K (cal/mol K): 33.703
Atomization energy at 0 K (kcal/mol): -2042.031002674
Atomization energy at 298.15 K (kcal/mol): -2056.1524652101
Atomization enthalpy at 298.15 K (kcal/mol): -2068.600988752
Atomization free energy at 298.15 K (kcal/mol): -1895.711591599