Molecule SMILES: CCNCC(=O)C#N
Rotational constants A, B, C (GHz): 6.66322, 0.83061, 0.75175
Dipole moment mu (Debye): 3.6574
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.089
HOMO-LUMO gap (Hartree): 0.1539
Electronic spatial extent r2 (Bohr^2): 1456.9012
Zero-point vibrational energy (Hartree): 0.128513
Internal energy at 0 K (Hartree): -379.930544
Internal energy at 298.15 K (Hartree): -379.921431
Enthalpy at 298.15 K (Hartree): -379.920487
Free energy at 298.15 K (Hartree): -379.965259
Heat capacity at 298.15 K (cal/mol K): 30.761
Atomization energy at 0 K (kcal/mol): -1545.052032291
Atomization energy at 298.15 K (kcal/mol): -1553.553524223
Atomization enthalpy at 298.15 K (kcal/mol): -1562.444071735
Atomization free energy at 298.15 K (kcal/mol): -1439.462975388