Molecule SMILES: CCCC1CCCCC1
Rotational constants A, B, C (GHz): 3.71377, 0.76231, 0.66954
Dipole moment mu (Debye): 0.0793
Isotropic polarizability alpha (Bohr^3): 96.62
HOMO energy (Hartree): -0.2829
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3704
Electronic spatial extent r2 (Bohr^2): 1823.1472
Zero-point vibrational energy (Hartree): 0.254302
Internal energy at 0 K (Hartree): -353.595611
Internal energy at 298.15 K (Hartree): -353.585656
Enthalpy at 298.15 K (Hartree): -353.584712
Free energy at 298.15 K (Hartree): -353.630683
Heat capacity at 298.15 K (cal/mol K): 38.435
Atomization energy at 0 K (kcal/mol): -2491.0532252411
Atomization energy at 298.15 K (kcal/mol): -2508.8029448151
Atomization enthalpy at 298.15 K (kcal/mol): -2524.215820873
Atomization free energy at 298.15 K (kcal/mol): -2310.578499296