Molecule SMILES: CN1CC1C(=O)N1CC1
Rotational constants A, B, C (GHz): 2.7147, 1.24421, 1.12078
Dipole moment mu (Debye): 3.4223
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1190.1611
Zero-point vibrational energy (Hartree): 0.15858
Internal energy at 0 K (Hartree): -419.163942
Internal energy at 298.15 K (Hartree): -419.154909
Enthalpy at 298.15 K (Hartree): -419.153965
Free energy at 298.15 K (Hartree): -419.198313
Heat capacity at 298.15 K (cal/mol K): 32.844
Atomization energy at 0 K (kcal/mol): -1787.3207070111
Atomization energy at 298.15 K (kcal/mol): -1798.538685404
Atomization enthalpy at 298.15 K (kcal/mol): -1809.207593422
Atomization free energy at 298.15 K (kcal/mol): -1659.017706835