Molecule SMILES: O=CC(=O)C1CNC1=O
Rotational constants A, B, C (GHz): 2.57918, 1.33206, 1.05959
Dipole moment mu (Debye): 3.5806
Isotropic polarizability alpha (Bohr^3): 64.85
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.1015
HOMO-LUMO gap (Hartree): 0.1562
Electronic spatial extent r2 (Bohr^2): 1117.3171
Zero-point vibrational energy (Hartree): 0.099304
Internal energy at 0 K (Hartree): -473.85477
Internal energy at 298.15 K (Hartree): -473.846224
Enthalpy at 298.15 K (Hartree): -473.84528
Free energy at 298.15 K (Hartree): -473.889261
Heat capacity at 298.15 K (cal/mol K): 29.225
Atomization energy at 0 K (kcal/mol): -1469.5928200231
Atomization energy at 298.15 K (kcal/mol): -1476.67300407
Atomization enthalpy at 298.15 K (kcal/mol): -1484.376932063
Atomization free energy at 298.15 K (kcal/mol): -1374.588584932