Molecule SMILES: CCC1CCC2C(C)C12
Rotational constants A, B, C (GHz): 2.49944, 1.20733, 1.05308
Dipole moment mu (Debye): 0.1174
Isotropic polarizability alpha (Bohr^3): 91.96
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1335.8549
Zero-point vibrational energy (Hartree): 0.230529
Internal energy at 0 K (Hartree): -352.365698
Internal energy at 298.15 K (Hartree): -352.356158
Enthalpy at 298.15 K (Hartree): -352.355214
Free energy at 298.15 K (Hartree): -352.39982
Heat capacity at 298.15 K (cal/mol K): 36.945
Atomization energy at 0 K (kcal/mol): -2347.1233684381
Atomization energy at 298.15 K (kcal/mol): -2363.3563987591
Atomization enthalpy at 298.15 K (kcal/mol): -2377.583282807
Atomization free energy at 298.15 K (kcal/mol): -2179.423470715