Molecule SMILES: CN1C(=N)NN=NC1=O
Rotational constants A, B, C (GHz): 2.40725, 2.04515, 1.11343
Dipole moment mu (Debye): 4.3298
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0826
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 999.7512
Zero-point vibrational energy (Hartree): 0.102087
Internal energy at 0 K (Hartree): -466.185303
Internal energy at 298.15 K (Hartree): -466.177439
Enthalpy at 298.15 K (Hartree): -466.176495
Free energy at 298.15 K (Hartree): -466.218188
Heat capacity at 298.15 K (cal/mol K): 28.381
Atomization energy at 0 K (kcal/mol): -1355.255032642
Atomization energy at 298.15 K (kcal/mol): -1362.761922809
Atomization enthalpy at 298.15 K (kcal/mol): -1370.465850802
Atomization free energy at 298.15 K (kcal/mol): -1258.522637765