Molecule SMILES: N=C1NC(=O)NN=N1
Rotational constants A, B, C (GHz): 4.11162, 2.07036, 1.37699
Dipole moment mu (Debye): 1.0489
Isotropic polarizability alpha (Bohr^3): 57.31
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): -0.0862
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 793.8778
Zero-point vibrational energy (Hartree): 0.074512
Internal energy at 0 K (Hartree): -426.909328
Internal energy at 298.15 K (Hartree): -426.903066
Enthalpy at 298.15 K (Hartree): -426.902122
Free energy at 298.15 K (Hartree): -426.940189
Heat capacity at 298.15 K (cal/mol K): 22.82
Atomization energy at 0 K (kcal/mol): -1086.268907229
Atomization energy at 298.15 K (kcal/mol): -1092.114781073
Atomization enthalpy at 298.15 K (kcal/mol): -1098.04034856
Atomization free energy at 298.15 K (kcal/mol): -1010.764514313