Molecule SMILES: CCC1C(C#N)C2CN12
Rotational constants A, B, C (GHz): 2.29405, 1.45084, 1.07193
Dipole moment mu (Debye): 2.4968
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1183.5131
Zero-point vibrational energy (Hartree): 0.159723
Internal energy at 0 K (Hartree): -382.041955
Internal energy at 298.15 K (Hartree): -382.033263
Enthalpy at 298.15 K (Hartree): -382.032319
Free energy at 298.15 K (Hartree): -382.075619
Heat capacity at 298.15 K (cal/mol K): 32.32
Atomization energy at 0 K (kcal/mol): -1847.448619391
Atomization energy at 298.15 K (kcal/mol): -1858.881205862
Atomization enthalpy at 298.15 K (kcal/mol): -1869.55011388
Atomization free energy at 298.15 K (kcal/mol): -1718.9579940241