Molecule SMILES: C1C2NC2C2=CN=NN12
Rotational constants A, B, C (GHz): 4.19052, 1.61596, 1.2698
Dipole moment mu (Debye): 6.109
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 936.4821
Zero-point vibrational energy (Hartree): 0.117315
Internal energy at 0 K (Hartree): -412.959995
Internal energy at 298.15 K (Hartree): -412.953944
Enthalpy at 298.15 K (Hartree): -412.952999
Free energy at 298.15 K (Hartree): -412.990432
Heat capacity at 298.15 K (cal/mol K): 24.184
Atomization energy at 0 K (kcal/mol): -1499.152258977
Atomization energy at 298.15 K (kcal/mol): -1508.686630723
Atomization enthalpy at 298.15 K (kcal/mol): -1516.982927212
Atomization free energy at 298.15 K (kcal/mol): -1394.762371773