Molecule SMILES: CC12CCC11CC2CC1
Rotational constants A, B, C (GHz): 2.48545, 1.91187, 1.5307
Dipole moment mu (Debye): 0.0968
Isotropic polarizability alpha (Bohr^3): 89.74
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1009.6778
Zero-point vibrational energy (Hartree): 0.208127
Internal energy at 0 K (Hartree): -351.070631
Internal energy at 298.15 K (Hartree): -351.063102
Enthalpy at 298.15 K (Hartree): -351.062158
Free energy at 298.15 K (Hartree): -351.101716
Heat capacity at 298.15 K (cal/mol K): 32.947
Atomization energy at 0 K (kcal/mol): -2162.308790249
Atomization energy at 298.15 K (kcal/mol): -2178.0266356811
Atomization enthalpy at 298.15 K (kcal/mol): -2191.067527719
Atomization free energy at 298.15 K (kcal/mol): -2006.0741094651