Molecule SMILES: Cc1cc2c(o1)cc[nH]2
Rotational constants A, B, C (GHz): 5.15776, 1.27208, 1.02692
Dipole moment mu (Debye): 2.158
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.1782
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1125.121
Zero-point vibrational energy (Hartree): 0.126598
Internal energy at 0 K (Hartree): -400.796823
Internal energy at 298.15 K (Hartree): -400.789441
Enthalpy at 298.15 K (Hartree): -400.788497
Free energy at 298.15 K (Hartree): -400.828442
Heat capacity at 298.15 K (cal/mol K): 28.729
Atomization energy at 0 K (kcal/mol): -1706.2396416121
Atomization energy at 298.15 K (kcal/mol): -1715.8286066411
Atomization enthalpy at 298.15 K (kcal/mol): -1724.718526644
Atomization free energy at 298.15 K (kcal/mol): -1596.5742862451