Molecule SMILES: CCCCC(CC)CC
Rotational constants A, B, C (GHz): 2.03586, 0.69989, 0.55818
Dipole moment mu (Debye): 0.0443
Isotropic polarizability alpha (Bohr^3): 100.62
HOMO energy (Hartree): -0.2919
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3827
Electronic spatial extent r2 (Bohr^2): 2186.4444
Zero-point vibrational energy (Hartree): 0.273394
Internal energy at 0 K (Hartree): -354.779205
Internal energy at 298.15 K (Hartree): -354.766746
Enthalpy at 298.15 K (Hartree): -354.765802
Free energy at 298.15 K (Hartree): -354.818024
Heat capacity at 298.15 K (cal/mol K): 44.704
Atomization energy at 0 K (kcal/mol): -2605.917492673
Atomization energy at 298.15 K (kcal/mol): -2623.8730351991
Atomization enthalpy at 298.15 K (kcal/mol): -2640.471903267
Atomization free energy at 298.15 K (kcal/mol): -2414.423081179