Molecule SMILES: C1=CC2C3C=CC2C13
Rotational constants A, B, C (GHz): 5.22882, 2.12612, 2.12611
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 705.9907
Zero-point vibrational energy (Hartree): 0.133295
Internal energy at 0 K (Hartree): -309.418066
Internal energy at 298.15 K (Hartree): -309.41272
Enthalpy at 298.15 K (Hartree): -309.411776
Free energy at 298.15 K (Hartree): -309.446951
Heat capacity at 298.15 K (cal/mol K): 23.515
Atomization energy at 0 K (kcal/mol): -1657.694290354
Atomization energy at 298.15 K (kcal/mol): -1668.561491216
Atomization enthalpy at 298.15 K (kcal/mol): -1677.452038728
Atomization free energy at 298.15 K (kcal/mol): -1549.3190934911