Molecule SMILES: N=C1C=NC(=O)NC=N1
Rotational constants A, B, C (GHz): 3.22269, 1.49806, 1.12196
Dipole moment mu (Debye): 3.7875
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0808
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1014.7686
Zero-point vibrational energy (Hartree): 0.091644
Internal energy at 0 K (Hartree): -448.962838
Internal energy at 298.15 K (Hartree): -448.955716
Enthalpy at 298.15 K (Hartree): -448.954772
Free energy at 298.15 K (Hartree): -448.995088
Heat capacity at 298.15 K (cal/mol K): 26.142
Atomization energy at 0 K (kcal/mol): -1364.603034215
Atomization energy at 298.15 K (kcal/mol): -1371.687610825
Atomization enthalpy at 298.15 K (kcal/mol): -1378.798542813
Atomization free energy at 298.15 K (kcal/mol): -1274.465758928