Molecule SMILES: CCCCC1CCCC1
Rotational constants A, B, C (GHz): 4.63554, 0.60204, 0.55711
Dipole moment mu (Debye): 0.0436
Isotropic polarizability alpha (Bohr^3): 96.69
HOMO energy (Hartree): -0.2953
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3786
Electronic spatial extent r2 (Bohr^2): 2131.3539
Zero-point vibrational energy (Hartree): 0.253458
Internal energy at 0 K (Hartree): -353.58828
Internal energy at 298.15 K (Hartree): -353.577677
Enthalpy at 298.15 K (Hartree): -353.576733
Free energy at 298.15 K (Hartree): -353.625419
Heat capacity at 298.15 K (cal/mol K): 38.881
Atomization energy at 0 K (kcal/mol): -2486.452956762
Atomization energy at 298.15 K (kcal/mol): -2503.7960505041
Atomization enthalpy at 298.15 K (kcal/mol): -2519.208926562
Atomization free energy at 298.15 K (kcal/mol): -2307.2752919201