Molecule SMILES: Cn1ccn2c1ncn2
Rotational constants A, B, C (GHz): 3.45294, 1.79876, 1.19171
Dipole moment mu (Debye): 4.4007
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 972.5562
Zero-point vibrational energy (Hartree): 0.116312
Internal energy at 0 K (Hartree): -413.019779
Internal energy at 298.15 K (Hartree): -413.012666
Enthalpy at 298.15 K (Hartree): -413.011722
Free energy at 298.15 K (Hartree): -413.052078
Heat capacity at 298.15 K (cal/mol K): 26.161
Atomization energy at 0 K (kcal/mol): -1536.667257033
Atomization energy at 298.15 K (kcal/mol): -1545.535214221
Atomization enthalpy at 298.15 K (kcal/mol): -1553.832138219
Atomization free energy at 298.15 K (kcal/mol): -1433.445791587