Molecule SMILES: C1CCC2(C1)CCCC2
Rotational constants A, B, C (GHz): 3.12101, 1.19475, 1.15543
Dipole moment mu (Debye): 0.021
Isotropic polarizability alpha (Bohr^3): 90.62
HOMO energy (Hartree): -0.2944
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3628
Electronic spatial extent r2 (Bohr^2): 1250.4997
Zero-point vibrational energy (Hartree): 0.232893
Internal energy at 0 K (Hartree): -352.393589
Internal energy at 298.15 K (Hartree): -352.384846
Enthalpy at 298.15 K (Hartree): -352.383902
Free energy at 298.15 K (Hartree): -352.427678
Heat capacity at 298.15 K (cal/mol K): 34.267
Atomization energy at 0 K (kcal/mol): -2364.6252219571
Atomization energy at 298.15 K (kcal/mol): -2381.3583769511
Atomization enthalpy at 298.15 K (kcal/mol): -2395.585260999
Atomization free energy at 298.15 K (kcal/mol): -2196.9046164371