Molecule SMILES: NC1=CC(O)=NNC1=N
Rotational constants A, B, C (GHz): 3.25566, 1.40092, 0.97962
Dipole moment mu (Debye): 0.497
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.1878
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 1121.9651
Zero-point vibrational energy (Hartree): 0.115031
Internal energy at 0 K (Hartree): -450.155924
Internal energy at 298.15 K (Hartree): -450.147999
Enthalpy at 298.15 K (Hartree): -450.147055
Free energy at 298.15 K (Hartree): -450.188008
Heat capacity at 298.15 K (cal/mol K): 31.01
Atomization energy at 0 K (kcal/mol): -1485.423617075
Atomization energy at 298.15 K (kcal/mol): -1493.781409446
Atomization enthalpy at 298.15 K (kcal/mol): -1502.0783334441
Atomization free energy at 298.15 K (kcal/mol): -1381.811213522