Molecule SMILES: CCC(C)C1CC2CC12
Rotational constants A, B, C (GHz): 3.15501, 0.97284, 0.85492
Dipole moment mu (Debye): 0.252
Isotropic polarizability alpha (Bohr^3): 92.34
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 1502.8269
Zero-point vibrational energy (Hartree): 0.228772
Internal energy at 0 K (Hartree): -352.335822
Internal energy at 298.15 K (Hartree): -352.325947
Enthalpy at 298.15 K (Hartree): -352.325003
Free energy at 298.15 K (Hartree): -352.370708
Heat capacity at 298.15 K (cal/mol K): 37.865
Atomization energy at 0 K (kcal/mol): -2328.3759095541
Atomization energy at 298.15 K (kcal/mol): -2344.3987243601
Atomization enthalpy at 298.15 K (kcal/mol): -2358.625608408
Atomization free energy at 298.15 K (kcal/mol): -2161.155428707