Molecule SMILES: CC1CCCCCC1C
Rotational constants A, B, C (GHz): 2.11778, 1.37311, 0.97931
Dipole moment mu (Debye): 0.1387
Isotropic polarizability alpha (Bohr^3): 95.07
HOMO energy (Hartree): -0.2905
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3697
Electronic spatial extent r2 (Bohr^2): 1378.2309
Zero-point vibrational energy (Hartree): 0.254787
Internal energy at 0 K (Hartree): -353.582546
Internal energy at 298.15 K (Hartree): -353.572923
Enthalpy at 298.15 K (Hartree): -353.571979
Free energy at 298.15 K (Hartree): -353.616205
Heat capacity at 298.15 K (cal/mol K): 38.761
Atomization energy at 0 K (kcal/mol): -2482.854820156
Atomization energy at 298.15 K (kcal/mol): -2500.8128727181
Atomization enthalpy at 298.15 K (kcal/mol): -2516.225748776
Atomization free energy at 298.15 K (kcal/mol): -2301.493423994