Molecule SMILES: CC(C#N)N1CCC1=O
Rotational constants A, B, C (GHz): 2.4382, 1.31103, 1.06952
Dipole moment mu (Debye): 4.2382
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1179.7093
Zero-point vibrational energy (Hartree): 0.135691
Internal energy at 0 K (Hartree): -418.042025
Internal energy at 298.15 K (Hartree): -418.033019
Enthalpy at 298.15 K (Hartree): -418.032074
Free energy at 298.15 K (Hartree): -418.076864
Heat capacity at 298.15 K (cal/mol K): 31.785
Atomization energy at 0 K (kcal/mol): -1711.159312172
Atomization energy at 298.15 K (kcal/mol): -1720.6171278201
Atomization enthalpy at 298.15 K (kcal/mol): -1730.099416319
Atomization free energy at 298.15 K (kcal/mol): -1596.5209479801