Molecule SMILES: CCC(=O)C1CNC1=O
Rotational constants A, B, C (GHz): 2.91701, 1.14707, 0.91088
Dipole moment mu (Debye): 2.5283
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1304.6674
Zero-point vibrational energy (Hartree): 0.146307
Internal energy at 0 K (Hartree): -439.132401
Internal energy at 298.15 K (Hartree): -439.122976
Enthalpy at 298.15 K (Hartree): -439.122031
Free energy at 298.15 K (Hartree): -439.167675
Heat capacity at 298.15 K (cal/mol K): 33.127
Atomization energy at 0 K (kcal/mol): -1779.7993841371
Atomization energy at 298.15 K (kcal/mol): -1789.882826258
Atomization enthalpy at 298.15 K (kcal/mol): -1799.958110762
Atomization free energy at 298.15 K (kcal/mol): -1658.800588721