Molecule SMILES: C1CNC(=NC1)C#N
Rotational constants A, B, C (GHz): 4.86387, 1.51252, 1.20377
Dipole moment mu (Debye): 5.5538
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 961.8254
Zero-point vibrational energy (Hartree): 0.121286
Internal energy at 0 K (Hartree): -358.870311
Internal energy at 298.15 K (Hartree): -358.862836
Enthalpy at 298.15 K (Hartree): -358.861892
Free energy at 298.15 K (Hartree): -358.902633
Heat capacity at 298.15 K (cal/mol K): 26.727
Atomization energy at 0 K (kcal/mol): -1495.326964113
Atomization energy at 298.15 K (kcal/mol): -1503.967763043
Atomization enthalpy at 298.15 K (kcal/mol): -1512.26531455
Atomization free energy at 298.15 K (kcal/mol): -1394.869675812