Molecule SMILES: C1CC11CC2=CCCC12
Rotational constants A, B, C (GHz): 3.46527, 1.33154, 1.11445
Dipole moment mu (Debye): 0.3452
Isotropic polarizability alpha (Bohr^3): 89.88
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1165.4867
Zero-point vibrational energy (Hartree): 0.184193
Internal energy at 0 K (Hartree): -349.92489
Internal energy at 298.15 K (Hartree): -349.91715
Enthalpy at 298.15 K (Hartree): -349.916206
Free energy at 298.15 K (Hartree): -349.956911
Heat capacity at 298.15 K (cal/mol K): 31.583
Atomization energy at 0 K (kcal/mol): -2071.197620994
Atomization energy at 298.15 K (kcal/mol): -2085.0059565391
Atomization enthalpy at 298.15 K (kcal/mol): -2096.860856567
Atomization free energy at 298.15 K (kcal/mol): -1928.9212504061