Molecule SMILES: Cn1ccc2c1nn[nH]2
Rotational constants A, B, C (GHz): 3.36912, 1.7314, 1.1521
Dipole moment mu (Debye): 3.8085
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 995.6413
Zero-point vibrational energy (Hartree): 0.11594
Internal energy at 0 K (Hartree): -412.993069
Internal energy at 298.15 K (Hartree): -412.985829
Enthalpy at 298.15 K (Hartree): -412.984885
Free energy at 298.15 K (Hartree): -413.02529
Heat capacity at 298.15 K (cal/mol K): 26.968
Atomization energy at 0 K (kcal/mol): -1519.906491643
Atomization energy at 298.15 K (kcal/mol): -1528.6947551881
Atomization enthalpy at 298.15 K (kcal/mol): -1536.991679186
Atomization free energy at 298.15 K (kcal/mol): -1416.636080495