Molecule SMILES: CCC1CCCC11CC1
Rotational constants A, B, C (GHz): 2.12683, 1.41598, 0.95994
Dipole moment mu (Debye): 0.2028
Isotropic polarizability alpha (Bohr^3): 92.3
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3413
Electronic spatial extent r2 (Bohr^2): 1356.8287
Zero-point vibrational energy (Hartree): 0.230558
Internal energy at 0 K (Hartree): -352.366426
Internal energy at 298.15 K (Hartree): -352.357123
Enthalpy at 298.15 K (Hartree): -352.356179
Free energy at 298.15 K (Hartree): -352.400749
Heat capacity at 298.15 K (cal/mol K): 36.68
Atomization energy at 0 K (kcal/mol): -2347.58019499
Atomization energy at 298.15 K (kcal/mol): -2363.9619449441
Atomization enthalpy at 298.15 K (kcal/mol): -2378.188828992
Atomization free energy at 298.15 K (kcal/mol): -2180.0064265761