Molecule SMILES: CC(C)CC1CC(C)C1
Rotational constants A, B, C (GHz): 3.85418, 0.71052, 0.64799
Dipole moment mu (Debye): 0.1936
Isotropic polarizability alpha (Bohr^3): 97.2
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3583
Electronic spatial extent r2 (Bohr^2): 1897.5073
Zero-point vibrational energy (Hartree): 0.250948
Internal energy at 0 K (Hartree): -353.564539
Internal energy at 298.15 K (Hartree): -353.553606
Enthalpy at 298.15 K (Hartree): -353.552662
Free energy at 298.15 K (Hartree): -353.601053
Heat capacity at 298.15 K (cal/mol K): 41.154
Atomization energy at 0 K (kcal/mol): -2471.5552655931
Atomization energy at 298.15 K (kcal/mol): -2488.6912813651
Atomization enthalpy at 298.15 K (kcal/mol): -2504.104157423
Atomization free energy at 298.15 K (kcal/mol): -2291.985407626