Molecule SMILES: CC1(C)CC1CC1CC1
Rotational constants A, B, C (GHz): 3.81262, 0.7683, 0.73941
Dipole moment mu (Debye): 0.1545
Isotropic polarizability alpha (Bohr^3): 93.76
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 1708.8755
Zero-point vibrational energy (Hartree): 0.227731
Internal energy at 0 K (Hartree): -352.339426
Internal energy at 298.15 K (Hartree): -352.329071
Enthalpy at 298.15 K (Hartree): -352.328127
Free energy at 298.15 K (Hartree): -352.375139
Heat capacity at 298.15 K (cal/mol K): 39.305
Atomization energy at 0 K (kcal/mol): -2330.63745199
Atomization energy at 298.15 K (kcal/mol): -2346.3590624761
Atomization enthalpy at 298.15 K (kcal/mol): -2360.585946524
Atomization free energy at 298.15 K (kcal/mol): -2163.935921086