Molecule SMILES: CN1CC(=O)C1C1CN1
Rotational constants A, B, C (GHz): 2.10813, 1.5986, 1.05984
Dipole moment mu (Debye): 2.807
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1172.0695
Zero-point vibrational energy (Hartree): 0.158689
Internal energy at 0 K (Hartree): -419.163842
Internal energy at 298.15 K (Hartree): -419.15498
Enthalpy at 298.15 K (Hartree): -419.154036
Free energy at 298.15 K (Hartree): -419.198006
Heat capacity at 298.15 K (cal/mol K): 32.448
Atomization energy at 0 K (kcal/mol): -1787.257956111
Atomization energy at 298.15 K (kcal/mol): -1798.583238543
Atomization enthalpy at 298.15 K (kcal/mol): -1809.252146561
Atomization free energy at 298.15 K (kcal/mol): -1658.825061572