Molecule SMILES: C1CC1C12CC3C(C1)C23
Rotational constants A, B, C (GHz): 3.82653, 1.27475, 1.19641
Dipole moment mu (Debye): 0.3059
Isotropic polarizability alpha (Bohr^3): 85.58
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1130.7455
Zero-point vibrational energy (Hartree): 0.184168
Internal energy at 0 K (Hartree): -349.890503
Internal energy at 298.15 K (Hartree): -349.882988
Enthalpy at 298.15 K (Hartree): -349.882044
Free energy at 298.15 K (Hartree): -349.922664
Heat capacity at 298.15 K (cal/mol K): 30.983
Atomization energy at 0 K (kcal/mol): -2049.6194690111
Atomization energy at 298.15 K (kcal/mol): -2063.5689940811
Atomization enthalpy at 298.15 K (kcal/mol): -2075.423894109
Atomization free energy at 298.15 K (kcal/mol): -1907.4309496831