Molecule SMILES: C1C2C=CC3CCC3C12
Rotational constants A, B, C (GHz): 2.66359, 1.81134, 1.33591
Dipole moment mu (Debye): 0.3371
Isotropic polarizability alpha (Bohr^3): 86.62
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1028.8026
Zero-point vibrational energy (Hartree): 0.186263
Internal energy at 0 K (Hartree): -349.946231
Internal energy at 298.15 K (Hartree): -349.939018
Enthalpy at 298.15 K (Hartree): -349.938074
Free energy at 298.15 K (Hartree): -349.977634
Heat capacity at 298.15 K (cal/mol K): 30.203
Atomization energy at 0 K (kcal/mol): -2084.5892905631
Atomization energy at 298.15 K (kcal/mol): -2098.7283233511
Atomization enthalpy at 298.15 K (kcal/mol): -2110.583223379
Atomization free energy at 298.15 K (kcal/mol): -1941.9251194131