Molecule SMILES: NC(C#N)C1CC2CN12
Rotational constants A, B, C (GHz): 2.8828, 1.27208, 0.99
Dipole moment mu (Debye): 5.7141
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1198.082
Zero-point vibrational energy (Hartree): 0.148782
Internal energy at 0 K (Hartree): -398.077193
Internal energy at 298.15 K (Hartree): -398.068662
Enthalpy at 298.15 K (Hartree): -398.067718
Free energy at 298.15 K (Hartree): -398.110684
Heat capacity at 298.15 K (cal/mol K): 31.918
Atomization energy at 0 K (kcal/mol): -1720.956610189
Atomization energy at 298.15 K (kcal/mol): -1731.6010453561
Atomization enthalpy at 298.15 K (kcal/mol): -1741.676957369
Atomization free energy at 298.15 K (kcal/mol): -1598.734799732