Molecule SMILES: CC(=O)C12CC(N1)C2=O
Rotational constants A, B, C (GHz): 2.60971, 1.40223, 1.25857
Dipole moment mu (Debye): 2.8203
Isotropic polarizability alpha (Bohr^3): 71.0
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1063.846
Zero-point vibrational energy (Hartree): 0.12239
Internal energy at 0 K (Hartree): -437.841485
Internal energy at 298.15 K (Hartree): -437.833037
Enthalpy at 298.15 K (Hartree): -437.832093
Free energy at 298.15 K (Hartree): -437.875511
Heat capacity at 298.15 K (cal/mol K): 30.423
Atomization energy at 0 K (kcal/mol): -1597.5895958071
Atomization energy at 298.15 K (kcal/mol): -1606.509008733
Atomization enthalpy at 298.15 K (kcal/mol): -1615.398928736
Atomization free energy at 298.15 K (kcal/mol): -1489.1786309311