Molecule SMILES: C1C2CC3(CCC=C3)C12
Rotational constants A, B, C (GHz): 3.8618, 1.26714, 1.16279
Dipole moment mu (Debye): 0.3034
Isotropic polarizability alpha (Bohr^3): 87.97
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1146.1423
Zero-point vibrational energy (Hartree): 0.184744
Internal energy at 0 K (Hartree): -349.937388
Internal energy at 298.15 K (Hartree): -349.929842
Enthalpy at 298.15 K (Hartree): -349.928898
Free energy at 298.15 K (Hartree): -349.969276
Heat capacity at 298.15 K (cal/mol K): 31.015
Atomization energy at 0 K (kcal/mol): -2079.040228476
Atomization energy at 298.15 K (kcal/mol): -2092.9703007671
Atomization enthalpy at 298.15 K (kcal/mol): -2104.825200795
Atomization free energy at 298.15 K (kcal/mol): -1936.680399191