Molecule SMILES: CC(O)CC1NC1C=O
Rotational constants A, B, C (GHz): 3.33953, 0.80269, 0.75371
Dipole moment mu (Debye): 3.1396
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1573.3268
Zero-point vibrational energy (Hartree): 0.169334
Internal energy at 0 K (Hartree): -440.268932
Internal energy at 298.15 K (Hartree): -440.259215
Enthalpy at 298.15 K (Hartree): -440.258271
Free energy at 298.15 K (Hartree): -440.304481
Heat capacity at 298.15 K (cal/mol K): 35.47
Atomization energy at 0 K (kcal/mol): -1865.1311955021
Atomization energy at 298.15 K (kcal/mol): -1876.8085104831
Atomization enthalpy at 298.15 K (kcal/mol): -1888.070414506
Atomization free energy at 298.15 K (kcal/mol): -1730.9340032891