Molecule SMILES: c1ccc2c[nH]cc2c1
Rotational constants A, B, C (GHz): 3.90582, 1.61043, 1.14028
Dipole moment mu (Debye): 2.6893
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.1769
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.1615
Electronic spatial extent r2 (Bohr^2): 1012.3447
Zero-point vibrational energy (Hartree): 0.129333
Internal energy at 0 K (Hartree): -363.699057
Internal energy at 298.15 K (Hartree): -363.692794
Enthalpy at 298.15 K (Hartree): -363.69185
Free energy at 298.15 K (Hartree): -363.729327
Heat capacity at 298.15 K (cal/mol K): 26.5
Atomization energy at 0 K (kcal/mol): -1781.566449481
Atomization energy at 298.15 K (kcal/mol): -1791.85822459
Atomization enthalpy at 298.15 K (kcal/mol): -1800.748144593
Atomization free energy at 298.15 K (kcal/mol): -1671.310608145