Molecule SMILES: CCC1CN2C(C#N)C12
Rotational constants A, B, C (GHz): 2.34495, 1.41683, 1.07663
Dipole moment mu (Debye): 3.2844
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1187.2623
Zero-point vibrational energy (Hartree): 0.159793
Internal energy at 0 K (Hartree): -382.038589
Internal energy at 298.15 K (Hartree): -382.029942
Enthalpy at 298.15 K (Hartree): -382.028997
Free energy at 298.15 K (Hartree): -382.072168
Heat capacity at 298.15 K (cal/mol K): 32.231
Atomization energy at 0 K (kcal/mol): -1845.336424097
Atomization energy at 298.15 K (kcal/mol): -1856.7972484731
Atomization enthalpy at 298.15 K (kcal/mol): -1867.465528982
Atomization free energy at 298.15 K (kcal/mol): -1716.792460465