Molecule SMILES: CC1CCCC1C
Rotational constants A, B, C (GHz): 3.29579, 2.61041, 1.71473
Dipole moment mu (Debye): 0.1274
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2965
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.375
Electronic spatial extent r2 (Bohr^2): 830.2232
Zero-point vibrational energy (Hartree): 0.196419
Internal energy at 0 K (Hartree): -275.010289
Internal energy at 298.15 K (Hartree): -275.002547
Enthalpy at 298.15 K (Hartree): -275.001603
Free energy at 298.15 K (Hartree): -275.042396
Heat capacity at 298.15 K (cal/mol K): 29.683
Atomization energy at 0 K (kcal/mol): -1932.139744067
Atomization energy at 298.15 K (kcal/mol): -1945.945569576
Atomization enthalpy at 298.15 K (kcal/mol): -1957.801724622
Atomization free energy at 298.15 K (kcal/mol): -1794.800614291