Molecule SMILES: CC1CC11CCC2CC12
Rotational constants A, B, C (GHz): 3.07267, 1.23662, 1.15223
Dipole moment mu (Debye): 0.0781
Isotropic polarizability alpha (Bohr^3): 89.36
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1221.8248
Zero-point vibrational energy (Hartree): 0.207519
Internal energy at 0 K (Hartree): -351.150272
Internal energy at 298.15 K (Hartree): -351.141845
Enthalpy at 298.15 K (Hartree): -351.140901
Free energy at 298.15 K (Hartree): -351.182861
Heat capacity at 298.15 K (cal/mol K): 34.232
Atomization energy at 0 K (kcal/mol): -2212.284234518
Atomization energy at 298.15 K (kcal/mol): -2227.4385768681
Atomization enthalpy at 298.15 K (kcal/mol): -2240.479468906
Atomization free energy at 298.15 K (kcal/mol): -2056.9933272701