Molecule SMILES: CCCC1CC11CCC1
Rotational constants A, B, C (GHz): 4.24659, 0.72214, 0.68063
Dipole moment mu (Debye): 0.0709
Isotropic polarizability alpha (Bohr^3): 94.47
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3426
Electronic spatial extent r2 (Bohr^2): 1810.9467
Zero-point vibrational energy (Hartree): 0.228525
Internal energy at 0 K (Hartree): -352.341267
Internal energy at 298.15 K (Hartree): -352.331147
Enthalpy at 298.15 K (Hartree): -352.330203
Free energy at 298.15 K (Hartree): -352.377106
Heat capacity at 298.15 K (cal/mol K): 37.837
Atomization energy at 0 K (kcal/mol): -2331.7926960591
Atomization energy at 298.15 K (kcal/mol): -2347.6617711601
Atomization enthalpy at 298.15 K (kcal/mol): -2361.888655208
Atomization free energy at 298.15 K (kcal/mol): -2165.1702312891