Molecule SMILES: C#CCNCC(=O)C#N
Rotational constants A, B, C (GHz): 2.61102, 1.06665, 0.92601
Dipole moment mu (Debye): 2.793
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0888
HOMO-LUMO gap (Hartree): 0.1658
Electronic spatial extent r2 (Bohr^2): 1279.3665
Zero-point vibrational energy (Hartree): 0.10998
Internal energy at 0 K (Hartree): -416.77186
Internal energy at 298.15 K (Hartree): -416.762253
Enthalpy at 298.15 K (Hartree): -416.761309
Free energy at 298.15 K (Hartree): -416.807817
Heat capacity at 298.15 K (cal/mol K): 32.947
Atomization energy at 0 K (kcal/mol): -1541.970963101
Atomization energy at 298.15 K (kcal/mol): -1549.274540352
Atomization enthalpy at 298.15 K (kcal/mol): -1557.57146435
Atomization free energy at 298.15 K (kcal/mol): -1441.405115743