Molecule SMILES: CC1=NC(=N)NN=C1N
Rotational constants A, B, C (GHz): 3.05236, 1.46772, 0.99868
Dipole moment mu (Debye): 4.824
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.1406
Electronic spatial extent r2 (Bohr^2): 1139.1936
Zero-point vibrational energy (Hartree): 0.125752
Internal energy at 0 K (Hartree): -430.258618
Internal energy at 298.15 K (Hartree): -430.250303
Enthalpy at 298.15 K (Hartree): -430.249359
Free energy at 298.15 K (Hartree): -430.291533
Heat capacity at 298.15 K (cal/mol K): 31.619
Atomization energy at 0 K (kcal/mol): -1537.594087826
Atomization energy at 298.15 K (kcal/mol): -1546.595704431
Atomization enthalpy at 298.15 K (kcal/mol): -1555.4856244341
Atomization free energy at 298.15 K (kcal/mol): -1427.765580119