Molecule SMILES: CC1(CC1)CC2CCC2
Rotational constants A, B, C (GHz): 3.37055, 0.88156, 0.85107
Dipole moment mu (Debye): 0.1662
Isotropic polarizability alpha (Bohr^3): 92.87
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3412
Electronic spatial extent r2 (Bohr^2): 1543.507
Zero-point vibrational energy (Hartree): 0.229055
Internal energy at 0 K (Hartree): -352.339804
Internal energy at 298.15 K (Hartree): -352.330088
Enthalpy at 298.15 K (Hartree): -352.329143
Free energy at 298.15 K (Hartree): -352.374906
Heat capacity at 298.15 K (cal/mol K): 37.494
Atomization energy at 0 K (kcal/mol): -2330.8746503921
Atomization energy at 298.15 K (kcal/mol): -2346.9972391291
Atomization enthalpy at 298.15 K (kcal/mol): -2361.223495668
Atomization free energy at 298.15 K (kcal/mol): -2163.7897114891