Molecule SMILES: CN1N=NNC(=N)C1=O
Rotational constants A, B, C (GHz): 2.52528, 1.9055, 1.09345
Dipole moment mu (Debye): 2.6383
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1022.5006
Zero-point vibrational energy (Hartree): 0.101522
Internal energy at 0 K (Hartree): -466.15799
Internal energy at 298.15 K (Hartree): -466.150001
Enthalpy at 298.15 K (Hartree): -466.149057
Free energy at 298.15 K (Hartree): -466.191024
Heat capacity at 298.15 K (cal/mol K): 28.634
Atomization energy at 0 K (kcal/mol): -1338.115879325
Atomization energy at 298.15 K (kcal/mol): -1345.544330867
Atomization enthalpy at 298.15 K (kcal/mol): -1353.24825886
Atomization free energy at 298.15 K (kcal/mol): -1241.476983289