Molecule SMILES: NC1=C(N)C(=O)NN=N1
Rotational constants A, B, C (GHz): 2.42307, 1.9207, 1.07465
Dipole moment mu (Debye): 2.7359
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1574
Electronic spatial extent r2 (Bohr^2): 1023.9119
Zero-point vibrational energy (Hartree): 0.103699
Internal energy at 0 K (Hartree): -466.204133
Internal energy at 298.15 K (Hartree): -466.19652
Enthalpy at 298.15 K (Hartree): -466.195576
Free energy at 298.15 K (Hartree): -466.235927
Heat capacity at 298.15 K (cal/mol K): 29.349
Atomization energy at 0 K (kcal/mol): -1367.071027112
Atomization energy at 298.15 K (kcal/mol): -1374.735422038
Atomization enthalpy at 298.15 K (kcal/mol): -1382.439350031
Atomization free energy at 298.15 K (kcal/mol): -1269.654019916