Molecule SMILES: CC(C)C1CC2CC12
Rotational constants A, B, C (GHz): 3.66915, 1.49858, 1.22986
Dipole moment mu (Debye): 0.2251
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1084.8728
Zero-point vibrational energy (Hartree): 0.200431
Internal energy at 0 K (Hartree): -313.048782
Internal energy at 298.15 K (Hartree): -313.04031
Enthalpy at 298.15 K (Hartree): -313.039366
Free energy at 298.15 K (Hartree): -313.081403
Heat capacity at 298.15 K (cal/mol K): 32.926
Atomization energy at 0 K (kcal/mol): -2052.446397056
Atomization energy at 298.15 K (kcal/mol): -2066.683321248
Atomization enthalpy at 298.15 K (kcal/mol): -2079.13184479
Atomization free energy at 298.15 K (kcal/mol): -1906.3026885011