Molecule SMILES: CC1CC11CCC1C
Rotational constants A, B, C (GHz): 2.94238, 1.63366, 1.40122
Dipole moment mu (Debye): 0.1157
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3468
Electronic spatial extent r2 (Bohr^2): 1046.7622
Zero-point vibrational energy (Hartree): 0.199721
Internal energy at 0 K (Hartree): -313.05598
Internal energy at 298.15 K (Hartree): -313.047177
Enthalpy at 298.15 K (Hartree): -313.046233
Free energy at 298.15 K (Hartree): -313.089007
Heat capacity at 298.15 K (cal/mol K): 33.69
Atomization energy at 0 K (kcal/mol): -2056.963206838
Atomization energy at 298.15 K (kcal/mol): -2070.992425551
Atomization enthalpy at 298.15 K (kcal/mol): -2083.440949093
Atomization free energy at 298.15 K (kcal/mol): -1911.074266937