Molecule SMILES: CC(=O)N1CC1C1CN1
Rotational constants A, B, C (GHz): 3.24188, 1.09086, 0.89803
Dipole moment mu (Debye): 2.9779
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1327.2297
Zero-point vibrational energy (Hartree): 0.158178
Internal energy at 0 K (Hartree): -419.177777
Internal energy at 298.15 K (Hartree): -419.168387
Enthalpy at 298.15 K (Hartree): -419.167443
Free energy at 298.15 K (Hartree): -419.213225
Heat capacity at 298.15 K (cal/mol K): 33.308
Atomization energy at 0 K (kcal/mol): -1796.002294026
Atomization energy at 298.15 K (kcal/mol): -1806.9962517061
Atomization enthalpy at 298.15 K (kcal/mol): -1817.665159724
Atomization free energy at 298.15 K (kcal/mol): -1668.375121043