Molecule SMILES: c1c-2[nH]ncnc2cn1
Rotational constants A, B, C (GHz): 4.11132, 1.72252, 1.21392
Dipole moment mu (Debye): 3.3737
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.1024
HOMO-LUMO gap (Hartree): 0.1099
Electronic spatial extent r2 (Bohr^2): 916.142
Zero-point vibrational energy (Hartree): 0.093628
Internal energy at 0 K (Hartree): -411.7967
Internal energy at 298.15 K (Hartree): -411.79089
Enthalpy at 298.15 K (Hartree): -411.789946
Free energy at 298.15 K (Hartree): -411.826786
Heat capacity at 298.15 K (cal/mol K): 23.276
Atomization energy at 0 K (kcal/mol): -1397.025796736
Atomization energy at 298.15 K (kcal/mol): -1404.934292663
Atomization enthalpy at 298.15 K (kcal/mol): -1412.045224651
Atomization free energy at 298.15 K (kcal/mol): -1305.786615645