Molecule SMILES: N=C1OC(C=O)=NC=N1
Rotational constants A, B, C (GHz): 3.98644, 1.25335, 0.95355
Dipole moment mu (Debye): 0.8365
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): -0.1248
HOMO-LUMO gap (Hartree): 0.1506
Electronic spatial extent r2 (Bohr^2): 1111.4625
Zero-point vibrational energy (Hartree): 0.077834
Internal energy at 0 K (Hartree): -468.828491
Internal energy at 298.15 K (Hartree): -468.821199
Enthalpy at 298.15 K (Hartree): -468.820254
Free energy at 298.15 K (Hartree): -468.861177
Heat capacity at 298.15 K (cal/mol K): 25.497
Atomization energy at 0 K (kcal/mol): -1292.570021087
Atomization energy at 298.15 K (kcal/mol): -1298.659368423
Atomization enthalpy at 298.15 K (kcal/mol): -1305.176676897
Atomization free energy at 298.15 K (kcal/mol): -1209.443903857