Molecule SMILES: CC(C#N)C1CN2CC12
Rotational constants A, B, C (GHz): 2.89869, 1.20438, 0.95104
Dipole moment mu (Debye): 3.271
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1253.9222
Zero-point vibrational energy (Hartree): 0.159914
Internal energy at 0 K (Hartree): -382.038894
Internal energy at 298.15 K (Hartree): -382.030279
Enthalpy at 298.15 K (Hartree): -382.029335
Free energy at 298.15 K (Hartree): -382.072542
Heat capacity at 298.15 K (cal/mol K): 32.155
Atomization energy at 0 K (kcal/mol): -1845.5278143421
Atomization energy at 298.15 K (kcal/mol): -1857.0087190061
Atomization enthalpy at 298.15 K (kcal/mol): -1867.677627024
Atomization free energy at 298.15 K (kcal/mol): -1717.027148831