Molecule SMILES: CN1CC(C#N)C1(C)C
Rotational constants A, B, C (GHz): 2.52104, 1.29712, 1.11601
Dipole moment mu (Debye): 4.5557
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1211.9638
Zero-point vibrational energy (Hartree): 0.180891
Internal energy at 0 K (Hartree): -383.271399
Internal energy at 298.15 K (Hartree): -383.261512
Enthalpy at 298.15 K (Hartree): -383.260568
Free energy at 298.15 K (Hartree): -383.305594
Heat capacity at 298.15 K (cal/mol K): 36.829
Atomization energy at 0 K (kcal/mol): -1991.084174473
Atomization energy at 298.15 K (kcal/mol): -2003.543993177
Atomization enthalpy at 298.15 K (kcal/mol): -2015.398893205
Atomization free energy at 298.15 K (kcal/mol): -1849.555794613