Molecule SMILES: Cn1cc2c(n1)onn2
Rotational constants A, B, C (GHz): 5.41758, 1.32919, 1.07456
Dipole moment mu (Debye): 5.6345
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.061
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1031.0627
Zero-point vibrational energy (Hartree): 0.090428
Internal energy at 0 K (Hartree): -448.886283
Internal energy at 298.15 K (Hartree): -448.879256
Enthalpy at 298.15 K (Hartree): -448.878312
Free energy at 298.15 K (Hartree): -448.918091
Heat capacity at 298.15 K (cal/mol K): 25.602
Atomization energy at 0 K (kcal/mol): -1316.56408272
Atomization energy at 298.15 K (kcal/mol): -1323.708272685
Atomization enthalpy at 298.15 K (kcal/mol): -1330.819204673
Atomization free energy at 298.15 K (kcal/mol): -1226.149448455