Molecule SMILES: CC(C=O)(C=O)C(=O)N
Rotational constants A, B, C (GHz): 1.99743, 1.59802, 1.13022
Dipole moment mu (Debye): 2.0378
Isotropic polarizability alpha (Bohr^3): 66.27
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1103.1337
Zero-point vibrational energy (Hartree): 0.120992
Internal energy at 0 K (Hartree): -475.073743
Internal energy at 298.15 K (Hartree): -475.064042
Enthalpy at 298.15 K (Hartree): -475.063098
Free energy at 298.15 K (Hartree): -475.108772
Heat capacity at 298.15 K (cal/mol K): 34.082
Atomization energy at 0 K (kcal/mol): -1606.6577283661
Atomization energy at 298.15 K (kcal/mol): -1614.790245006
Atomization enthalpy at 298.15 K (kcal/mol): -1623.680165009
Atomization free energy at 298.15 K (kcal/mol): -1498.620131345