Molecule SMILES: CC(=O)C(=O)CN(C)C
Rotational constants A, B, C (GHz): 2.47784, 1.127, 0.92032
Dipole moment mu (Debye): 1.1852
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0749
HOMO-LUMO gap (Hartree): 0.1435
Electronic spatial extent r2 (Bohr^2): 1371.6482
Zero-point vibrational energy (Hartree): 0.166916
Internal energy at 0 K (Hartree): -440.298227
Internal energy at 298.15 K (Hartree): -440.287308
Enthalpy at 298.15 K (Hartree): -440.286364
Free energy at 298.15 K (Hartree): -440.335641
Heat capacity at 298.15 K (cal/mol K): 37.433
Atomization energy at 0 K (kcal/mol): -1883.514071657
Atomization energy at 298.15 K (kcal/mol): -1894.43712082
Atomization enthalpy at 298.15 K (kcal/mol): -1905.699024843
Atomization free energy at 298.15 K (kcal/mol): -1750.487183729