Molecule SMILES: NC(CN1CCC1)C#N
Rotational constants A, B, C (GHz): 4.12558, 0.78678, 0.75307
Dipole moment mu (Debye): 5.0461
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1557.5711
Zero-point vibrational energy (Hartree): 0.171898
Internal energy at 0 K (Hartree): -399.305917
Internal energy at 298.15 K (Hartree): -399.296492
Enthalpy at 298.15 K (Hartree): -399.295548
Free energy at 298.15 K (Hartree): -399.3409
Heat capacity at 298.15 K (cal/mol K): 34.083
Atomization energy at 0 K (kcal/mol): -1864.140358791
Atomization energy at 298.15 K (kcal/mol): -1876.0009064
Atomization enthalpy at 298.15 K (kcal/mol): -1887.262810423
Atomization free energy at 298.15 K (kcal/mol): -1729.48382999