Molecule SMILES: C1CC11CC=CC2CC12
Rotational constants A, B, C (GHz): 2.73762, 1.6137, 1.2629
Dipole moment mu (Debye): 0.2391
Isotropic polarizability alpha (Bohr^3): 87.3
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1080.4152
Zero-point vibrational energy (Hartree): 0.185054
Internal energy at 0 K (Hartree): -349.94498
Internal energy at 298.15 K (Hartree): -349.937415
Enthalpy at 298.15 K (Hartree): -349.936471
Free energy at 298.15 K (Hartree): -349.976598
Heat capacity at 298.15 K (cal/mol K): 31.652
Atomization energy at 0 K (kcal/mol): -2083.804276804
Atomization energy at 298.15 K (kcal/mol): -2097.7224264241
Atomization enthalpy at 298.15 K (kcal/mol): -2109.577326452
Atomization free energy at 298.15 K (kcal/mol): -1941.2750200891