Molecule SMILES: CN1C=C(OC=N)C=N1
Rotational constants A, B, C (GHz): 6.62552, 0.82901, 0.75536
Dipole moment mu (Debye): 3.2066
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1464.8607
Zero-point vibrational energy (Hartree): 0.124906
Internal energy at 0 K (Hartree): -434.07322
Internal energy at 298.15 K (Hartree): -434.064623
Enthalpy at 298.15 K (Hartree): -434.063679
Free energy at 298.15 K (Hartree): -434.107901
Heat capacity at 298.15 K (cal/mol K): 29.838
Atomization energy at 0 K (kcal/mol): -1582.130284083
Atomization energy at 298.15 K (kcal/mol): -1590.955570659
Atomization enthalpy at 298.15 K (kcal/mol): -1599.845490662
Atomization free energy at 298.15 K (kcal/mol): -1473.770147436