Molecule SMILES: CC(C)(C)CCC1CC1
Rotational constants A, B, C (GHz): 3.31475, 0.70386, 0.68893
Dipole moment mu (Debye): 0.0972
Isotropic polarizability alpha (Bohr^3): 96.51
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3452
Electronic spatial extent r2 (Bohr^2): 1859.6883
Zero-point vibrational energy (Hartree): 0.25022
Internal energy at 0 K (Hartree): -353.558682
Internal energy at 298.15 K (Hartree): -353.547499
Enthalpy at 298.15 K (Hartree): -353.546555
Free energy at 298.15 K (Hartree): -353.595342
Heat capacity at 298.15 K (cal/mol K): 42.4
Atomization energy at 0 K (kcal/mol): -2467.87994538
Atomization energy at 298.15 K (kcal/mol): -2484.8590839021
Atomization enthalpy at 298.15 K (kcal/mol): -2500.27195996
Atomization free energy at 298.15 K (kcal/mol): -2288.4017037271