Molecule SMILES: Cc1cc2c([nH]1)C=CC2
Rotational constants A, B, C (GHz): 4.8964, 1.21005, 0.98205
Dipole moment mu (Debye): 1.5589
Isotropic polarizability alpha (Bohr^3): 89.85
HOMO energy (Hartree): -0.1693
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 1202.15
Zero-point vibrational energy (Hartree): 0.149747
Internal energy at 0 K (Hartree): -364.864234
Internal energy at 298.15 K (Hartree): -364.856479
Enthalpy at 298.15 K (Hartree): -364.855535
Free energy at 298.15 K (Hartree): -364.896255
Heat capacity at 298.15 K (cal/mol K): 30.421
Atomization energy at 0 K (kcal/mol): -1884.8738836601
Atomization energy at 298.15 K (kcal/mol): -1896.006520829
Atomization enthalpy at 298.15 K (kcal/mol): -1906.082432842
Atomization free energy at 298.15 K (kcal/mol): -1762.3458488111