Molecule SMILES: CN1N=NOC(=O)C1=N
Rotational constants A, B, C (GHz): 2.57379, 1.8848, 1.09549
Dipole moment mu (Debye): 3.418
Isotropic polarizability alpha (Bohr^3): 65.36
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): -0.0754
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1005.211
Zero-point vibrational energy (Hartree): 0.088325
Internal energy at 0 K (Hartree): -486.01849
Internal energy at 298.15 K (Hartree): -486.010637
Enthalpy at 298.15 K (Hartree): -486.009693
Free energy at 298.15 K (Hartree): -486.051257
Heat capacity at 298.15 K (cal/mol K): 27.931
Atomization energy at 0 K (kcal/mol): -1262.84931232
Atomization energy at 298.15 K (kcal/mol): -1269.474552342
Atomization enthalpy at 298.15 K (kcal/mol): -1276.58548433
Atomization free energy at 298.15 K (kcal/mol): -1172.780435514