Molecule SMILES: C1C2CCC12C1CCC1
Rotational constants A, B, C (GHz): 3.62608, 1.06463, 1.00145
Dipole moment mu (Debye): 0.2313
Isotropic polarizability alpha (Bohr^3): 90.08
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1324.3993
Zero-point vibrational energy (Hartree): 0.207462
Internal energy at 0 K (Hartree): -351.118499
Internal energy at 298.15 K (Hartree): -351.110119
Enthalpy at 298.15 K (Hartree): -351.109175
Free energy at 298.15 K (Hartree): -351.151845
Heat capacity at 298.15 K (cal/mol K): 33.267
Atomization energy at 0 K (kcal/mol): -2192.346391061
Atomization energy at 298.15 K (kcal/mol): -2207.5302263341
Atomization enthalpy at 298.15 K (kcal/mol): -2220.571118372
Atomization free energy at 298.15 K (kcal/mol): -2037.530508126