Molecule SMILES: Cn1ccc(c1)C2CC2
Rotational constants A, B, C (GHz): 5.22018, 0.91428, 0.83368
Dipole moment mu (Debye): 1.957
Isotropic polarizability alpha (Bohr^3): 88.79
HOMO energy (Hartree): -0.1917
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1440.9589
Zero-point vibrational energy (Hartree): 0.172135
Internal energy at 0 K (Hartree): -366.034753
Internal energy at 298.15 K (Hartree): -366.025995
Enthalpy at 298.15 K (Hartree): -366.025051
Free energy at 298.15 K (Hartree): -366.068883
Heat capacity at 298.15 K (cal/mol K): 32.807
Atomization energy at 0 K (kcal/mol): -1991.533470917
Atomization energy at 298.15 K (kcal/mol): -2003.8138220471
Atomization enthalpy at 298.15 K (kcal/mol): -2015.07572607
Atomization free energy at 298.15 K (kcal/mol): -1856.9578907771