Molecule SMILES: C1C2CC11CCC=CC21
Rotational constants A, B, C (GHz): 3.05239, 1.70291, 1.37805
Dipole moment mu (Debye): 0.4321
Isotropic polarizability alpha (Bohr^3): 87.98
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1013.6921
Zero-point vibrational energy (Hartree): 0.186304
Internal energy at 0 K (Hartree): -349.91639
Internal energy at 298.15 K (Hartree): -349.909529
Enthalpy at 298.15 K (Hartree): -349.908585
Free energy at 298.15 K (Hartree): -349.947157
Heat capacity at 298.15 K (cal/mol K): 29.62
Atomization energy at 0 K (kcal/mol): -2065.863794494
Atomization energy at 298.15 K (kcal/mol): -2080.2237104501
Atomization enthalpy at 298.15 K (kcal/mol): -2092.078610478
Atomization free energy at 298.15 K (kcal/mol): -1922.8005276201