Molecule SMILES: CNCC1(NC1C)C#N
Rotational constants A, B, C (GHz): 2.00228, 1.21837, 0.86216
Dipole moment mu (Debye): 2.9278
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1421.4682
Zero-point vibrational energy (Hartree): 0.17023
Internal energy at 0 K (Hartree): -399.306609
Internal energy at 298.15 K (Hartree): -399.296416
Enthalpy at 298.15 K (Hartree): -399.295471
Free energy at 298.15 K (Hartree): -399.342183
Heat capacity at 298.15 K (cal/mol K): 36.187
Atomization energy at 0 K (kcal/mol): -1864.574595019
Atomization energy at 298.15 K (kcal/mol): -1875.9532157161
Atomization enthalpy at 298.15 K (kcal/mol): -1887.21449223
Atomization free energy at 298.15 K (kcal/mol): -1730.288924037