Molecule SMILES: CN1CC2(CN2)C1=O
Rotational constants A, B, C (GHz): 3.96809, 1.6743, 1.30935
Dipole moment mu (Debye): 4.8554
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 946.9506
Zero-point vibrational energy (Hartree): 0.130842
Internal energy at 0 K (Hartree): -379.907657
Internal energy at 298.15 K (Hartree): -379.899799
Enthalpy at 298.15 K (Hartree): -379.898855
Free energy at 298.15 K (Hartree): -379.940082
Heat capacity at 298.15 K (cal/mol K): 27.956
Atomization energy at 0 K (kcal/mol): -1530.690233808
Atomization energy at 298.15 K (kcal/mol): -1539.979249535
Atomization enthalpy at 298.15 K (kcal/mol): -1548.869797047
Atomization free energy at 298.15 K (kcal/mol): -1423.664181295