Molecule SMILES: C#CCC(=O)NCC#N
Rotational constants A, B, C (GHz): 2.43196, 0.98684, 0.75203
Dipole moment mu (Debye): 3.8775
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1445.9093
Zero-point vibrational energy (Hartree): 0.110628
Internal energy at 0 K (Hartree): -416.81576
Internal energy at 298.15 K (Hartree): -416.806247
Enthalpy at 298.15 K (Hartree): -416.805302
Free energy at 298.15 K (Hartree): -416.851996
Heat capacity at 298.15 K (cal/mol K): 32.841
Atomization energy at 0 K (kcal/mol): -1569.5186082011
Atomization energy at 298.15 K (kcal/mol): -1576.881171298
Atomization enthalpy at 298.15 K (kcal/mol): -1585.177467787
Atomization free energy at 298.15 K (kcal/mol): -1469.1278358541