Molecule SMILES: OCC(=O)C1CNC1=O
Rotational constants A, B, C (GHz): 3.02098, 1.13686, 0.91179
Dipole moment mu (Debye): 4.4025
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1247.5671
Zero-point vibrational energy (Hartree): 0.123143
Internal energy at 0 K (Hartree): -475.054197
Internal energy at 298.15 K (Hartree): -475.045295
Enthalpy at 298.15 K (Hartree): -475.044351
Free energy at 298.15 K (Hartree): -475.088785
Heat capacity at 298.15 K (cal/mol K): 31.385
Atomization energy at 0 K (kcal/mol): -1594.3924374521
Atomization energy at 298.15 K (kcal/mol): -1603.026333783
Atomization enthalpy at 298.15 K (kcal/mol): -1611.916253786
Atomization free energy at 298.15 K (kcal/mol): -1486.078108962