Molecule SMILES: CC1CCC11CCC1C
Rotational constants A, B, C (GHz): 2.27108, 1.38968, 1.17594
Dipole moment mu (Debye): 0.1195
Isotropic polarizability alpha (Bohr^3): 92.2
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3415
Electronic spatial extent r2 (Bohr^2): 1249.9176
Zero-point vibrational energy (Hartree): 0.228916
Internal energy at 0 K (Hartree): -352.345945
Internal energy at 298.15 K (Hartree): -352.33634
Enthalpy at 298.15 K (Hartree): -352.335396
Free energy at 298.15 K (Hartree): -352.37993
Heat capacity at 298.15 K (cal/mol K): 37.597
Atomization energy at 0 K (kcal/mol): -2334.728183161
Atomization energy at 298.15 K (kcal/mol): -2350.9204253971
Atomization enthalpy at 298.15 K (kcal/mol): -2365.147309445
Atomization free energy at 298.15 K (kcal/mol): -2166.9423167051