Molecule SMILES: CN1N=CN=C(O)C1=N
Rotational constants A, B, C (GHz): 2.59115, 1.86052, 1.09027
Dipole moment mu (Debye): 1.4386
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.1623
Electronic spatial extent r2 (Bohr^2): 1037.2349
Zero-point vibrational energy (Hartree): 0.114805
Internal energy at 0 K (Hartree): -450.146004
Internal energy at 298.15 K (Hartree): -450.138319
Enthalpy at 298.15 K (Hartree): -450.137375
Free energy at 298.15 K (Hartree): -450.178249
Heat capacity at 298.15 K (cal/mol K): 28.843
Atomization energy at 0 K (kcal/mol): -1479.198727795
Atomization energy at 298.15 K (kcal/mol): -1487.707122326
Atomization enthalpy at 298.15 K (kcal/mol): -1496.004046324
Atomization free energy at 298.15 K (kcal/mol): -1375.687353191