Molecule SMILES: OC1=NNC(=N)C=N1
Rotational constants A, B, C (GHz): 5.86853, 1.66122, 1.29472
Dipole moment mu (Debye): 0.7737
Isotropic polarizability alpha (Bohr^3): 61.74
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.079
HOMO-LUMO gap (Hartree): 0.1346
Electronic spatial extent r2 (Bohr^2): 853.2639
Zero-point vibrational energy (Hartree): 0.08629
Internal energy at 0 K (Hartree): -410.844351
Internal energy at 298.15 K (Hartree): -410.838009
Enthalpy at 298.15 K (Hartree): -410.837065
Free energy at 298.15 K (Hartree): -410.874906
Heat capacity at 298.15 K (cal/mol K): 24.075
Atomization energy at 0 K (kcal/mol): -1194.09942628
Atomization energy at 298.15 K (kcal/mol): -1200.784279657
Atomization enthalpy at 298.15 K (kcal/mol): -1207.302843149
Atomization free energy at 298.15 K (kcal/mol): -1112.0256416431