Molecule SMILES: CC1CCCC11CCC1
Rotational constants A, B, C (GHz): 2.49878, 1.41115, 1.17755
Dipole moment mu (Debye): 0.055
Isotropic polarizability alpha (Bohr^3): 91.09
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3488
Electronic spatial extent r2 (Bohr^2): 1220.3028
Zero-point vibrational energy (Hartree): 0.23082
Internal energy at 0 K (Hartree): -352.368173
Internal energy at 298.15 K (Hartree): -352.358977
Enthalpy at 298.15 K (Hartree): -352.358033
Free energy at 298.15 K (Hartree): -352.402298
Heat capacity at 298.15 K (cal/mol K): 35.973
Atomization energy at 0 K (kcal/mol): -2348.6764532131
Atomization energy at 298.15 K (kcal/mol): -2365.1253466301
Atomization enthalpy at 298.15 K (kcal/mol): -2379.352230678
Atomization free energy at 298.15 K (kcal/mol): -2180.978438017