Molecule SMILES: Cn1cc2c(c1)nc[nH]2
Rotational constants A, B, C (GHz): 5.25739, 1.27907, 1.03583
Dipole moment mu (Debye): 3.6294
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.1802
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1109.6361
Zero-point vibrational energy (Hartree): 0.12762
Internal energy at 0 K (Hartree): -396.969304
Internal energy at 298.15 K (Hartree): -396.961868
Enthalpy at 298.15 K (Hartree): -396.960923
Free energy at 298.15 K (Hartree): -397.001103
Heat capacity at 298.15 K (cal/mol K): 28.477
Atomization energy at 0 K (kcal/mol): -1653.597911602
Atomization energy at 298.15 K (kcal/mol): -1663.152363636
Atomization enthalpy at 298.15 K (kcal/mol): -1672.04165613
Atomization free energy at 298.15 K (kcal/mol): -1543.685317689