Molecule SMILES: CC(=O)N1CC2(O)CC12
Rotational constants A, B, C (GHz): 3.87718, 1.0951, 0.94416
Dipole moment mu (Debye): 4.2105
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1250.5583
Zero-point vibrational energy (Hartree): 0.145759
Internal energy at 0 K (Hartree): -439.070952
Internal energy at 298.15 K (Hartree): -439.061862
Enthalpy at 298.15 K (Hartree): -439.060918
Free energy at 298.15 K (Hartree): -439.105251
Heat capacity at 298.15 K (cal/mol K): 33.263
Atomization energy at 0 K (kcal/mol): -1741.239583596
Atomization energy at 298.15 K (kcal/mol): -1751.533241232
Atomization enthalpy at 298.15 K (kcal/mol): -1761.609153245
Atomization free energy at 298.15 K (kcal/mol): -1619.628966905