Molecule SMILES: c1cc2ncnnn2c1
Rotational constants A, B, C (GHz): 4.11882, 1.81354, 1.25913
Dipole moment mu (Debye): 2.1608
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0887
HOMO-LUMO gap (Hartree): 0.1406
Electronic spatial extent r2 (Bohr^2): 894.8639
Zero-point vibrational energy (Hartree): 0.092592
Internal energy at 0 K (Hartree): -411.793547
Internal energy at 298.15 K (Hartree): -411.787745
Enthalpy at 298.15 K (Hartree): -411.786801
Free energy at 298.15 K (Hartree): -411.823609
Heat capacity at 298.15 K (cal/mol K): 23.257
Atomization energy at 0 K (kcal/mol): -1395.047260859
Atomization energy at 298.15 K (kcal/mol): -1402.960776858
Atomization enthalpy at 298.15 K (kcal/mol): -1410.071708846
Atomization free energy at 298.15 K (kcal/mol): -1303.793019552