Molecule SMILES: C1CC=CC2(CC2)C=C1
Rotational constants A, B, C (GHz): 2.96909, 1.36909, 1.04382
Dipole moment mu (Debye): 0.2583
Isotropic polarizability alpha (Bohr^3): 93.06
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1213.0519
Zero-point vibrational energy (Hartree): 0.184923
Internal energy at 0 K (Hartree): -349.95395
Internal energy at 298.15 K (Hartree): -349.945886
Enthalpy at 298.15 K (Hartree): -349.944942
Free energy at 298.15 K (Hartree): -349.9867
Heat capacity at 298.15 K (cal/mol K): 32.448
Atomization energy at 0 K (kcal/mol): -2089.4330325341
Atomization energy at 298.15 K (kcal/mol): -2103.038055163
Atomization enthalpy at 298.15 K (kcal/mol): -2114.892955191
Atomization free energy at 298.15 K (kcal/mol): -1947.614116007