Molecule SMILES: OC1=NC(=NN1)C1CN1
Rotational constants A, B, C (GHz): 5.73184, 0.98367, 0.89266
Dipole moment mu (Debye): 3.3008
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1250.8863
Zero-point vibrational energy (Hartree): 0.115623
Internal energy at 0 K (Hartree): -450.127842
Internal energy at 298.15 K (Hartree): -450.120295
Enthalpy at 298.15 K (Hartree): -450.11935
Free energy at 298.15 K (Hartree): -450.160487
Heat capacity at 298.15 K (cal/mol K): 28.045
Atomization energy at 0 K (kcal/mol): -1467.801909337
Atomization energy at 298.15 K (kcal/mol): -1476.39690011
Atomization enthalpy at 298.15 K (kcal/mol): -1484.693196599
Atomization free energy at 298.15 K (kcal/mol): -1364.541538333