Molecule SMILES: CCC1CCC11CC1C
Rotational constants A, B, C (GHz): 2.20159, 1.22217, 0.94258
Dipole moment mu (Debye): 0.1015
Isotropic polarizability alpha (Bohr^3): 93.5
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1419.7389
Zero-point vibrational energy (Hartree): 0.228261
Internal energy at 0 K (Hartree): -352.343868
Internal energy at 298.15 K (Hartree): -352.333718
Enthalpy at 298.15 K (Hartree): -352.332774
Free energy at 298.15 K (Hartree): -352.379016
Heat capacity at 298.15 K (cal/mol K): 38.504
Atomization energy at 0 K (kcal/mol): -2333.424846968
Atomization energy at 298.15 K (kcal/mol): -2349.2750967991
Atomization enthalpy at 298.15 K (kcal/mol): -2363.501980847
Atomization free energy at 298.15 K (kcal/mol): -2166.368773479