Molecule SMILES: C1C23CC=CC12CC=C3
Rotational constants A, B, C (GHz): 3.12139, 1.77588, 1.51219
Dipole moment mu (Debye): 0.056
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 945.4624
Zero-point vibrational energy (Hartree): 0.162191
Internal energy at 0 K (Hartree): -348.759161
Internal energy at 298.15 K (Hartree): -348.752455
Enthalpy at 298.15 K (Hartree): -348.751511
Free energy at 298.15 K (Hartree): -348.789679
Heat capacity at 298.15 K (cal/mol K): 28.788
Atomization energy at 0 K (kcal/mol): -1967.543801847
Atomization energy at 298.15 K (kcal/mol): -1980.2238762101
Atomization enthalpy at 298.15 K (kcal/mol): -1990.892784228
Atomization free energy at 298.15 K (kcal/mol): -1837.695247004