Molecule SMILES: CN1C(=N)CCCC1=O
Rotational constants A, B, C (GHz): 2.11711, 1.89366, 1.04377
Dipole moment mu (Debye): 0.9874
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1139.6238
Zero-point vibrational energy (Hartree): 0.161749
Internal energy at 0 K (Hartree): -419.271581
Internal energy at 298.15 K (Hartree): -419.263226
Enthalpy at 298.15 K (Hartree): -419.262282
Free energy at 298.15 K (Hartree): -419.304788
Heat capacity at 298.15 K (cal/mol K): 31.71
Atomization energy at 0 K (kcal/mol): -1854.865148262
Atomization energy at 298.15 K (kcal/mol): -1866.508577757
Atomization enthalpy at 298.15 K (kcal/mol): -1877.177485775
Atomization free energy at 298.15 K (kcal/mol): -1725.83172761