Molecule SMILES: CN1CC2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.60774, 1.68562, 1.25592
Dipole moment mu (Debye): 4.3218
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1043.052
Zero-point vibrational energy (Hartree): 0.161269
Internal energy at 0 K (Hartree): -382.056615
Internal energy at 298.15 K (Hartree): -382.048817
Enthalpy at 298.15 K (Hartree): -382.047873
Free energy at 298.15 K (Hartree): -382.088579
Heat capacity at 298.15 K (cal/mol K): 30.925
Atomization energy at 0 K (kcal/mol): -1856.6479013311
Atomization energy at 298.15 K (kcal/mol): -1868.641480848
Atomization enthalpy at 298.15 K (kcal/mol): -1879.310388866
Atomization free energy at 298.15 K (kcal/mol): -1727.090510664