Molecule SMILES: C1C=CC2C=CC3C1C23
Rotational constants A, B, C (GHz): 2.69816, 2.07794, 1.63555
Dipole moment mu (Debye): 0.2292
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 900.7476
Zero-point vibrational energy (Hartree): 0.163381
Internal energy at 0 K (Hartree): -348.760712
Internal energy at 298.15 K (Hartree): -348.754294
Enthalpy at 298.15 K (Hartree): -348.75335
Free energy at 298.15 K (Hartree): -348.791049
Heat capacity at 298.15 K (cal/mol K): 27.796
Atomization energy at 0 K (kcal/mol): -1968.5170683061
Atomization energy at 298.15 K (kcal/mol): -1981.3778652611
Atomization enthalpy at 298.15 K (kcal/mol): -1992.046773279
Atomization free energy at 298.15 K (kcal/mol): -1838.554934334