Molecule SMILES: Cn1ccn2c1nnc2
Rotational constants A, B, C (GHz): 3.40584, 1.78818, 1.18152
Dipole moment mu (Debye): 5.9791
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 977.8208
Zero-point vibrational energy (Hartree): 0.115592
Internal energy at 0 K (Hartree): -413.006027
Internal energy at 298.15 K (Hartree): -412.998858
Enthalpy at 298.15 K (Hartree): -412.997914
Free energy at 298.15 K (Hartree): -413.038098
Heat capacity at 298.15 K (cal/mol K): 26.611
Atomization energy at 0 K (kcal/mol): -1528.037753265
Atomization energy at 298.15 K (kcal/mol): -1536.870569949
Atomization enthalpy at 298.15 K (kcal/mol): -1545.167493947
Atomization free energy at 298.15 K (kcal/mol): -1424.673215767