Molecule SMILES: CC12CCCC1CCC2
Rotational constants A, B, C (GHz): 2.37036, 1.59242, 1.23182
Dipole moment mu (Debye): 0.0496
Isotropic polarizability alpha (Bohr^3): 90.97
HOMO energy (Hartree): -0.2901
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3673
Electronic spatial extent r2 (Bohr^2): 1170.7579
Zero-point vibrational energy (Hartree): 0.23259
Internal energy at 0 K (Hartree): -352.398029
Internal energy at 298.15 K (Hartree): -352.389663
Enthalpy at 298.15 K (Hartree): -352.388719
Free energy at 298.15 K (Hartree): -352.430572
Heat capacity at 298.15 K (cal/mol K): 34.743
Atomization energy at 0 K (kcal/mol): -2367.4113619171
Atomization energy at 298.15 K (kcal/mol): -2384.3810878041
Atomization enthalpy at 298.15 K (kcal/mol): -2398.607971852
Atomization free energy at 298.15 K (kcal/mol): -2198.720627483