Molecule SMILES: CC(=O)C1CN1C=O
Rotational constants A, B, C (GHz): 4.29655, 1.45689, 1.223
Dipole moment mu (Debye): 5.2641
Isotropic polarizability alpha (Bohr^3): 64.37
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 984.3818
Zero-point vibrational energy (Hartree): 0.116629
Internal energy at 0 K (Hartree): -399.809925
Internal energy at 298.15 K (Hartree): -399.801687
Enthalpy at 298.15 K (Hartree): -399.800743
Free energy at 298.15 K (Hartree): -399.843294
Heat capacity at 298.15 K (cal/mol K): 28.442
Atomization energy at 0 K (kcal/mol): -1481.6334627151
Atomization energy at 298.15 K (kcal/mol): -1489.795472278
Atomization enthalpy at 298.15 K (kcal/mol): -1498.093023785
Atomization free energy at 298.15 K (kcal/mol): -1381.937342831