Molecule SMILES: OC1=NC(=CN1)C1CN1
Rotational constants A, B, C (GHz): 4.07596, 1.09051, 0.91691
Dipole moment mu (Debye): 3.4246
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1234.6301
Zero-point vibrational energy (Hartree): 0.126985
Internal energy at 0 K (Hartree): -434.083173
Internal energy at 298.15 K (Hartree): -434.075427
Enthalpy at 298.15 K (Hartree): -434.074483
Free energy at 298.15 K (Hartree): -434.115723
Heat capacity at 298.15 K (cal/mol K): 29.489
Atomization energy at 0 K (kcal/mol): -1588.37588116
Atomization energy at 298.15 K (kcal/mol): -1597.735177895
Atomization enthalpy at 298.15 K (kcal/mol): -1606.625097898
Atomization free energy at 298.15 K (kcal/mol): -1478.678522834