Molecule SMILES: C1=CC2C=CC3C1C23
Rotational constants A, B, C (GHz): 3.49212, 2.97786, 2.25364
Dipole moment mu (Debye): 0.1598
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 674.0866
Zero-point vibrational energy (Hartree): 0.133908
Internal energy at 0 K (Hartree): -309.462836
Internal energy at 298.15 K (Hartree): -309.457463
Enthalpy at 298.15 K (Hartree): -309.456519
Free energy at 298.15 K (Hartree): -309.491778
Heat capacity at 298.15 K (cal/mol K): 23.433
Atomization energy at 0 K (kcal/mol): -1685.787868284
Atomization energy at 298.15 K (kcal/mol): -1696.6381264031
Atomization enthalpy at 298.15 K (kcal/mol): -1705.528673915
Atomization free energy at 298.15 K (kcal/mol): -1577.4484394341