Molecule SMILES: CC12C3C1C1=CC2C3C1
Rotational constants A, B, C (GHz): 3.57033, 1.78657, 1.66629
Dipole moment mu (Debye): 1.3489
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.188
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.1177
Electronic spatial extent r2 (Bohr^2): 901.8191
Zero-point vibrational energy (Hartree): 0.159997
Internal energy at 0 K (Hartree): -348.612144
Internal energy at 298.15 K (Hartree): -348.605353
Enthalpy at 298.15 K (Hartree): -348.604408
Free energy at 298.15 K (Hartree): -348.642645
Heat capacity at 298.15 K (cal/mol K): 29.151
Atomization energy at 0 K (kcal/mol): -1875.289311194
Atomization energy at 298.15 K (kcal/mol): -1887.9160472921
Atomization enthalpy at 298.15 K (kcal/mol): -1898.584327801
Atomization free energy at 298.15 K (kcal/mol): -1745.4300886981