Molecule SMILES: N=C1N=CC(=O)NN=N1
Rotational constants A, B, C (GHz): 3.19544, 1.5707, 1.20132
Dipole moment mu (Debye): 1.7406
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.1039
HOMO-LUMO gap (Hartree): 0.1689
Electronic spatial extent r2 (Bohr^2): 959.1002
Zero-point vibrational energy (Hartree): 0.078331
Internal energy at 0 K (Hartree): -464.947236
Internal energy at 298.15 K (Hartree): -464.940201
Enthalpy at 298.15 K (Hartree): -464.939257
Free energy at 298.15 K (Hartree): -464.979103
Heat capacity at 298.15 K (cal/mol K): 25.857
Atomization energy at 0 K (kcal/mol): -1206.208467453
Atomization energy at 298.15 K (kcal/mol): -1212.458457093
Atomization enthalpy at 298.15 K (kcal/mol): -1218.976393076
Atomization free energy at 298.15 K (kcal/mol): -1122.208230186