Molecule SMILES: C1CC2CCCCC2C1
Rotational constants A, B, C (GHz): 2.93621, 1.32942, 0.98641
Dipole moment mu (Debye): 0.0719
Isotropic polarizability alpha (Bohr^3): 91.93
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3687
Electronic spatial extent r2 (Bohr^2): 1293.3584
Zero-point vibrational energy (Hartree): 0.234023
Internal energy at 0 K (Hartree): -352.402407
Internal energy at 298.15 K (Hartree): -352.394267
Enthalpy at 298.15 K (Hartree): -352.393323
Free energy at 298.15 K (Hartree): -352.435011
Heat capacity at 298.15 K (cal/mol K): 33.443
Atomization energy at 0 K (kcal/mol): -2370.158596319
Atomization energy at 298.15 K (kcal/mol): -2387.2701392401
Atomization enthalpy at 298.15 K (kcal/mol): -2401.497023288
Atomization free energy at 298.15 K (kcal/mol): -2201.506139934