Molecule SMILES: CNC(=NC1CC1)C#N
Rotational constants A, B, C (GHz): 2.1305, 1.18537, 0.81509
Dipole moment mu (Debye): 2.9065
Isotropic polarizability alpha (Bohr^3): 85.96
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1422.7086
Zero-point vibrational energy (Hartree): 0.146773
Internal energy at 0 K (Hartree): -398.127387
Internal energy at 298.15 K (Hartree): -398.117665
Enthalpy at 298.15 K (Hartree): -398.116721
Free energy at 298.15 K (Hartree): -398.16257
Heat capacity at 298.15 K (cal/mol K): 34.404
Atomization energy at 0 K (kcal/mol): -1752.453796935
Atomization energy at 298.15 K (kcal/mol): -1762.350868883
Atomization enthalpy at 298.15 K (kcal/mol): -1772.426780896
Atomization free energy at 298.15 K (kcal/mol): -1631.293731706