Molecule SMILES: CCC(NCC#N)C#N
Rotational constants A, B, C (GHz): 2.09187, 0.97245, 0.69361
Dipole moment mu (Debye): 4.8964
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1581.4044
Zero-point vibrational energy (Hartree): 0.146783
Internal energy at 0 K (Hartree): -398.142523
Internal energy at 298.15 K (Hartree): -398.132467
Enthalpy at 298.15 K (Hartree): -398.131523
Free energy at 298.15 K (Hartree): -398.178599
Heat capacity at 298.15 K (cal/mol K): 34.704
Atomization energy at 0 K (kcal/mol): -1761.951773159
Atomization energy at 298.15 K (kcal/mol): -1771.6392571011
Atomization enthalpy at 298.15 K (kcal/mol): -1781.715169114
Atomization free energy at 298.15 K (kcal/mol): -1641.3520734671