Molecule SMILES: CCC1CCC1CC
Rotational constants A, B, C (GHz): 3.39676, 1.20481, 0.97921
Dipole moment mu (Debye): 0.1126
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3631
Electronic spatial extent r2 (Bohr^2): 1319.2054
Zero-point vibrational energy (Hartree): 0.22345
Internal energy at 0 K (Hartree): -314.272822
Internal energy at 298.15 K (Hartree): -314.263299
Enthalpy at 298.15 K (Hartree): -314.262354
Free energy at 298.15 K (Hartree): -314.30694
Heat capacity at 298.15 K (cal/mol K): 35.568
Atomization energy at 0 K (kcal/mol): -2192.6908935021
Atomization energy at 298.15 K (kcal/mol): -2208.0454112231
Atomization enthalpy at 298.15 K (kcal/mol): -2221.679299266
Atomization free energy at 298.15 K (kcal/mol): -2034.115604148