Molecule SMILES: c1ccc2c(c1)c[nH]n2
Rotational constants A, B, C (GHz): 3.9509, 1.65569, 1.16675
Dipole moment mu (Debye): 2.4255
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 978.5899
Zero-point vibrational energy (Hartree): 0.118244
Internal energy at 0 K (Hartree): -379.742868
Internal energy at 298.15 K (Hartree): -379.736899
Enthalpy at 298.15 K (Hartree): -379.735955
Free energy at 298.15 K (Hartree): -379.772981
Heat capacity at 298.15 K (cal/mol K): 24.846
Atomization energy at 0 K (kcal/mol): -1660.454074936
Atomization energy at 298.15 K (kcal/mol): -1670.0411574381
Atomization enthalpy at 298.15 K (kcal/mol): -1678.338081436
Atomization free energy at 298.15 K (kcal/mol): -1556.4770886541