Molecule SMILES: CN1CC(=O)C2(CN2)C1
Rotational constants A, B, C (GHz): 2.55619, 1.55285, 1.18911
Dipole moment mu (Debye): 2.014
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1094.5533
Zero-point vibrational energy (Hartree): 0.160177
Internal energy at 0 K (Hartree): -419.192284
Internal energy at 298.15 K (Hartree): -419.1839
Enthalpy at 298.15 K (Hartree): -419.182956
Free energy at 298.15 K (Hartree): -419.225346
Heat capacity at 298.15 K (cal/mol K): 31.806
Atomization energy at 0 K (kcal/mol): -1805.105567089
Atomization energy at 298.15 K (kcal/mol): -1816.730798823
Atomization enthalpy at 298.15 K (kcal/mol): -1827.399706841
Atomization free energy at 298.15 K (kcal/mol): -1675.981157632