Molecule SMILES: N=C1OC(=NC=N1)C#N
Rotational constants A, B, C (GHz): 3.7517, 1.33898, 0.9868
Dipole moment mu (Debye): 3.087
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2865
LUMO energy (Hartree): -0.1247
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 1067.2051
Zero-point vibrational energy (Hartree): 0.067215
Internal energy at 0 K (Hartree): -447.750504
Internal energy at 298.15 K (Hartree): -447.743528
Enthalpy at 298.15 K (Hartree): -447.742584
Free energy at 298.15 K (Hartree): -447.782646
Heat capacity at 298.15 K (cal/mol K): 24.678
Atomization energy at 0 K (kcal/mol): -1231.704158123
Atomization energy at 298.15 K (kcal/mol): -1237.103245559
Atomization enthalpy at 298.15 K (kcal/mol): -1243.028185537
Atomization free energy at 298.15 K (kcal/mol): -1154.870073636