Molecule SMILES: C1CC11C2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.71979, 1.53997, 1.34074
Dipole moment mu (Debye): 0.9012
Isotropic polarizability alpha (Bohr^3): 87.18
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 1009.1576
Zero-point vibrational energy (Hartree): 0.159883
Internal energy at 0 K (Hartree): -348.632847
Internal energy at 298.15 K (Hartree): -348.625879
Enthalpy at 298.15 K (Hartree): -348.624935
Free energy at 298.15 K (Hartree): -348.663744
Heat capacity at 298.15 K (cal/mol K): 29.487
Atomization energy at 0 K (kcal/mol): -1888.2806300211
Atomization energy at 298.15 K (kcal/mol): -1900.7962970261
Atomization enthalpy at 298.15 K (kcal/mol): -1911.465205044
Atomization free energy at 298.15 K (kcal/mol): -1758.6699010891