Molecule SMILES: CC(CO)(CO)C(=O)N
Rotational constants A, B, C (GHz): 2.05105, 1.39741, 1.13175
Dipole moment mu (Debye): 2.2486
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1181.7157
Zero-point vibrational energy (Hartree): 0.169745
Internal energy at 0 K (Hartree): -477.451439
Internal energy at 298.15 K (Hartree): -477.441122
Enthalpy at 298.15 K (Hartree): -477.440178
Free energy at 298.15 K (Hartree): -477.486527
Heat capacity at 298.15 K (cal/mol K): 38.351
Atomization energy at 0 K (kcal/mol): -1842.9801278021
Atomization energy at 298.15 K (kcal/mol): -1854.280309874
Atomization enthalpy at 298.15 K (kcal/mol): -1865.542213897
Atomization free energy at 298.15 K (kcal/mol): -1708.2376302681