Molecule SMILES: CN=CNC(=O)C(=N)N
Rotational constants A, B, C (GHz): 4.68093, 0.8039, 0.68907
Dipole moment mu (Debye): 2.7009
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1603.9239
Zero-point vibrational energy (Hartree): 0.135311
Internal energy at 0 K (Hartree): -451.366827
Internal energy at 298.15 K (Hartree): -451.356961
Enthalpy at 298.15 K (Hartree): -451.356017
Free energy at 298.15 K (Hartree): -451.402246
Heat capacity at 298.15 K (cal/mol K): 34.544
Atomization energy at 0 K (kcal/mol): -1617.424527788
Atomization energy at 298.15 K (kcal/mol): -1626.341430678
Atomization enthalpy at 298.15 K (kcal/mol): -1635.824346686
Atomization free energy at 298.15 K (kcal/mol): -1502.533904978