Molecule SMILES: CC(=O)N1CCCC1=N
Rotational constants A, B, C (GHz): 2.61549, 1.50421, 0.98701
Dipole moment mu (Debye): 5.3203
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1196.7777
Zero-point vibrational energy (Hartree): 0.160833
Internal energy at 0 K (Hartree): -419.268942
Internal energy at 298.15 K (Hartree): -419.260328
Enthalpy at 298.15 K (Hartree): -419.259384
Free energy at 298.15 K (Hartree): -419.302374
Heat capacity at 298.15 K (cal/mol K): 32.149
Atomization energy at 0 K (kcal/mol): -1853.209152011
Atomization energy at 298.15 K (kcal/mol): -1864.6900566751
Atomization enthalpy at 298.15 K (kcal/mol): -1875.358964693
Atomization free energy at 298.15 K (kcal/mol): -1724.316920884