Molecule SMILES: CC1CC2C3CC3C=C12
Rotational constants A, B, C (GHz): 3.3462, 1.37599, 1.20339
Dipole moment mu (Debye): 0.4244
Isotropic polarizability alpha (Bohr^3): 88.41
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1127.8426
Zero-point vibrational energy (Hartree): 0.184411
Internal energy at 0 K (Hartree): -349.928917
Internal energy at 298.15 K (Hartree): -349.921243
Enthalpy at 298.15 K (Hartree): -349.920299
Free energy at 298.15 K (Hartree): -349.960717
Heat capacity at 298.15 K (cal/mol K): 31.603
Atomization energy at 0 K (kcal/mol): -2073.7245997371
Atomization energy at 298.15 K (kcal/mol): -2087.5743508761
Atomization enthalpy at 298.15 K (kcal/mol): -2099.429250904
Atomization free energy at 298.15 K (kcal/mol): -1931.30954966