Molecule SMILES: O=CN1C=NCC1C#N
Rotational constants A, B, C (GHz): 2.21794, 1.61196, 1.00665
Dipole moment mu (Debye): 3.1011
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1109.1298
Zero-point vibrational energy (Hartree): 0.102133
Internal energy at 0 K (Hartree): -432.906872
Internal energy at 298.15 K (Hartree): -432.898959
Enthalpy at 298.15 K (Hartree): -432.898015
Free energy at 298.15 K (Hartree): -432.940393
Heat capacity at 298.15 K (cal/mol K): 27.483
Atomization energy at 0 K (kcal/mol): -1478.088036865
Atomization energy at 298.15 K (kcal/mol): -1485.565434109
Atomization enthalpy at 298.15 K (kcal/mol): -1493.269362102
Atomization free energy at 298.15 K (kcal/mol): -1382.37095155