Molecule SMILES: CCC(=O)N(C)C(=O)C
Rotational constants A, B, C (GHz): 3.21864, 1.03759, 0.81529
Dipole moment mu (Debye): 5.6256
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1447.6635
Zero-point vibrational energy (Hartree): 0.167697
Internal energy at 0 K (Hartree): -440.339132
Internal energy at 298.15 K (Hartree): -440.328408
Enthalpy at 298.15 K (Hartree): -440.327464
Free energy at 298.15 K (Hartree): -440.376055
Heat capacity at 298.15 K (cal/mol K): 37.288
Atomization energy at 0 K (kcal/mol): -1909.1823273021
Atomization energy at 298.15 K (kcal/mol): -1920.22774072
Atomization enthalpy at 298.15 K (kcal/mol): -1931.489644743
Atomization free energy at 298.15 K (kcal/mol): -1775.8473324551