Molecule SMILES: N=C1OC(=O)N=CC=N1
Rotational constants A, B, C (GHz): 2.68919, 1.853, 1.31178
Dipole moment mu (Debye): 3.3293
Isotropic polarizability alpha (Bohr^3): 63.11
HOMO energy (Hartree): -0.2866
LUMO energy (Hartree): -0.1146
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 912.8715
Zero-point vibrational energy (Hartree): 0.078088
Internal energy at 0 K (Hartree): -468.821688
Internal energy at 298.15 K (Hartree): -468.814762
Enthalpy at 298.15 K (Hartree): -468.813818
Free energy at 298.15 K (Hartree): -468.853479
Heat capacity at 298.15 K (cal/mol K): 25.349
Atomization energy at 0 K (kcal/mol): -1288.30107736
Atomization energy at 298.15 K (kcal/mol): -1294.62009299
Atomization enthalpy at 298.15 K (kcal/mol): -1301.138028973
Atomization free energy at 298.15 K (kcal/mol): -1204.613339575