Molecule SMILES: N=COC1=NNC=N1
Rotational constants A, B, C (GHz): 8.21766, 1.28138, 1.11324
Dipole moment mu (Debye): 5.4837
Isotropic polarizability alpha (Bohr^3): 58.66
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 978.2787
Zero-point vibrational energy (Hartree): 0.086132
Internal energy at 0 K (Hartree): -410.854897
Internal energy at 298.15 K (Hartree): -410.848251
Enthalpy at 298.15 K (Hartree): -410.847307
Free energy at 298.15 K (Hartree): -410.886648
Heat capacity at 298.15 K (cal/mol K): 23.069
Atomization energy at 0 K (kcal/mol): -1200.717136194
Atomization energy at 298.15 K (kcal/mol): -1207.211226835
Atomization enthalpy at 298.15 K (kcal/mol): -1213.729790327
Atomization free energy at 298.15 K (kcal/mol): -1119.393852321