Molecule SMILES: CCC1NC(=O)CC1C
Rotational constants A, B, C (GHz): 1.94245, 1.45323, 0.92615
Dipole moment mu (Debye): 3.9727
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1337.7249
Zero-point vibrational energy (Hartree): 0.195068
Internal energy at 0 K (Hartree): -404.411611
Internal energy at 298.15 K (Hartree): -404.402149
Enthalpy at 298.15 K (Hartree): -404.401205
Free energy at 298.15 K (Hartree): -404.44584
Heat capacity at 298.15 K (cal/mol K): 35.915
Atomization energy at 0 K (kcal/mol): -2090.996784962
Atomization energy at 298.15 K (kcal/mol): -2104.6118477351
Atomization enthalpy at 298.15 K (kcal/mol): -2117.059743768
Atomization free energy at 298.15 K (kcal/mol): -1942.856342769