Molecule SMILES: c1ccc2c(c1)cc[nH]2
Rotational constants A, B, C (GHz): 3.89382, 1.63837, 1.15316
Dipole moment mu (Debye): 2.1557
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1004.881
Zero-point vibrational energy (Hartree): 0.129331
Internal energy at 0 K (Hartree): -363.713896
Internal energy at 298.15 K (Hartree): -363.707578
Enthalpy at 298.15 K (Hartree): -363.706634
Free energy at 298.15 K (Hartree): -363.744209
Heat capacity at 298.15 K (cal/mol K): 26.503
Atomization energy at 0 K (kcal/mol): -1790.878055532
Atomization energy at 298.15 K (kcal/mol): -1801.1353176461
Atomization enthalpy at 298.15 K (kcal/mol): -1810.025237649
Atomization free energy at 298.15 K (kcal/mol): -1680.649197083