Molecule SMILES: CC1CCCC=CCC1
Rotational constants A, B, C (GHz): 2.21276, 1.41236, 0.97239
Dipole moment mu (Debye): 0.2038
Isotropic polarizability alpha (Bohr^3): 94.09
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1332.0684
Zero-point vibrational energy (Hartree): 0.231571
Internal energy at 0 K (Hartree): -352.374215
Internal energy at 298.15 K (Hartree): -352.365152
Enthalpy at 298.15 K (Hartree): -352.364208
Free energy at 298.15 K (Hartree): -352.407386
Heat capacity at 298.15 K (cal/mol K): 36.555
Atomization energy at 0 K (kcal/mol): -2352.467862591
Atomization energy at 298.15 K (kcal/mol): -2369.0002147051
Atomization enthalpy at 298.15 K (kcal/mol): -2383.227098753
Atomization free energy at 298.15 K (kcal/mol): -2184.171203809