Molecule SMILES: CC(=O)OC1CNC1=O
Rotational constants A, B, C (GHz): 3.36704, 0.96868, 0.87957
Dipole moment mu (Debye): 3.6359
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1342.8887
Zero-point vibrational energy (Hartree): 0.12263
Internal energy at 0 K (Hartree): -475.074185
Internal energy at 298.15 K (Hartree): -475.064972
Enthalpy at 298.15 K (Hartree): -475.064027
Free energy at 298.15 K (Hartree): -475.110812
Heat capacity at 298.15 K (cal/mol K): 31.308
Atomization energy at 0 K (kcal/mol): -1606.9350873441
Atomization energy at 298.15 K (kcal/mol): -1615.373828376
Atomization enthalpy at 298.15 K (kcal/mol): -1624.26312087
Atomization free energy at 298.15 K (kcal/mol): -1499.9002497051