Molecule SMILES: CN1CC2(C1=O)CC2
Rotational constants A, B, C (GHz): 3.91823, 1.66899, 1.31205
Dipole moment mu (Debye): 3.5172
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 965.3259
Zero-point vibrational energy (Hartree): 0.142211
Internal energy at 0 K (Hartree): -363.871886
Internal energy at 298.15 K (Hartree): -363.863847
Enthalpy at 298.15 K (Hartree): -363.862903
Free energy at 298.15 K (Hartree): -363.904496
Heat capacity at 298.15 K (cal/mol K): 28.829
Atomization energy at 0 K (kcal/mol): -1656.847780713
Atomization energy at 298.15 K (kcal/mol): -1666.9123975641
Atomization enthalpy at 298.15 K (kcal/mol): -1676.395941081
Atomization free energy at 298.15 K (kcal/mol): -1543.560443398