Molecule SMILES: CC(C)C1CC11CCC1
Rotational constants A, B, C (GHz): 3.30752, 0.97124, 0.88063
Dipole moment mu (Debye): 0.1452
Isotropic polarizability alpha (Bohr^3): 93.63
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1487.3864
Zero-point vibrational energy (Hartree): 0.228538
Internal energy at 0 K (Hartree): -352.338048
Internal energy at 298.15 K (Hartree): -352.328109
Enthalpy at 298.15 K (Hartree): -352.327164
Free energy at 298.15 K (Hartree): -352.372928
Heat capacity at 298.15 K (cal/mol K): 38.277
Atomization energy at 0 K (kcal/mol): -2329.7727445881
Atomization energy at 298.15 K (kcal/mol): -2345.7553988181
Atomization enthalpy at 298.15 K (kcal/mol): -2359.981655357
Atomization free energy at 298.15 K (kcal/mol): -2162.5484986871