Molecule SMILES: CNC1=CC(=O)NN=N1
Rotational constants A, B, C (GHz): 4.08585, 1.15188, 0.9039
Dipole moment mu (Debye): 3.8477
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 1223.0475
Zero-point vibrational energy (Hartree): 0.113802
Internal energy at 0 K (Hartree): -450.136487
Internal energy at 298.15 K (Hartree): -450.128197
Enthalpy at 298.15 K (Hartree): -450.127253
Free energy at 298.15 K (Hartree): -450.170151
Heat capacity at 298.15 K (cal/mol K): 29.571
Atomization energy at 0 K (kcal/mol): -1473.226724642
Atomization energy at 298.15 K (kcal/mol): -1481.355476228
Atomization enthalpy at 298.15 K (kcal/mol): -1489.652400226
Atomization free energy at 298.15 K (kcal/mol): -1370.605785309