Molecule SMILES: CC1CCCC(C)CC1
Rotational constants A, B, C (GHz): 2.608, 1.11254, 0.85308
Dipole moment mu (Debye): 0.0764
Isotropic polarizability alpha (Bohr^3): 95.86
HOMO energy (Hartree): -0.2944
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3757
Electronic spatial extent r2 (Bohr^2): 1504.9344
Zero-point vibrational energy (Hartree): 0.254258
Internal energy at 0 K (Hartree): -353.5862
Internal energy at 298.15 K (Hartree): -353.576351
Enthalpy at 298.15 K (Hartree): -353.575407
Free energy at 298.15 K (Hartree): -353.620322
Heat capacity at 298.15 K (cal/mol K): 38.99
Atomization energy at 0 K (kcal/mol): -2485.1477380421
Atomization energy at 298.15 K (kcal/mol): -2502.9639735701
Atomization enthalpy at 298.15 K (kcal/mol): -2518.376849628
Atomization free energy at 298.15 K (kcal/mol): -2304.076878547