Molecule SMILES: CCN1CC1(CN)C#N
Rotational constants A, B, C (GHz): 2.34561, 1.13733, 0.92412
Dipole moment mu (Debye): 4.2048
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1363.7828
Zero-point vibrational energy (Hartree): 0.170273
Internal energy at 0 K (Hartree): -399.304591
Internal energy at 298.15 K (Hartree): -399.294525
Enthalpy at 298.15 K (Hartree): -399.293581
Free energy at 298.15 K (Hartree): -399.339741
Heat capacity at 298.15 K (cal/mol K): 36.443
Atomization energy at 0 K (kcal/mol): -1863.3082818571
Atomization energy at 298.15 K (kcal/mol): -1874.7665961971
Atomization enthalpy at 298.15 K (kcal/mol): -1886.02850022
Atomization free energy at 298.15 K (kcal/mol): -1728.756547059