Molecule SMILES: C1CC1CCC2CC2
Rotational constants A, B, C (GHz): 6.1018, 0.80504, 0.8011
Dipole moment mu (Debye): 0.1708
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0955
HOMO-LUMO gap (Hartree): 0.3586
Electronic spatial extent r2 (Bohr^2): 1528.7728
Zero-point vibrational energy (Hartree): 0.200638
Internal energy at 0 K (Hartree): -313.046695
Internal energy at 298.15 K (Hartree): -313.03796
Enthalpy at 298.15 K (Hartree): -313.037015
Free energy at 298.15 K (Hartree): -313.080771
Heat capacity at 298.15 K (cal/mol K): 32.742
Atomization energy at 0 K (kcal/mol): -2051.136785773
Atomization energy at 298.15 K (kcal/mol): -2065.2086750981
Atomization enthalpy at 298.15 K (kcal/mol): -2077.656571131
Atomization free energy at 298.15 K (kcal/mol): -1905.9061028131