Molecule SMILES: CN1N=C(OC1=N)C#N
Rotational constants A, B, C (GHz): 4.01225, 1.17847, 0.91622
Dipole moment mu (Debye): 3.0975
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.1684
Electronic spatial extent r2 (Bohr^2): 1178.2055
Zero-point vibrational energy (Hartree): 0.089401
Internal energy at 0 K (Hartree): -448.939296
Internal energy at 298.15 K (Hartree): -448.931132
Enthalpy at 298.15 K (Hartree): -448.930188
Free energy at 298.15 K (Hartree): -448.973646
Heat capacity at 298.15 K (cal/mol K): 28.095
Atomization energy at 0 K (kcal/mol): -1349.830217337
Atomization energy at 298.15 K (kcal/mol): -1356.260929569
Atomization enthalpy at 298.15 K (kcal/mol): -1363.371861557
Atomization free energy at 298.15 K (kcal/mol): -1261.01071095