Molecule SMILES: CC(CC(N)=O)C(C)=O
Rotational constants A, B, C (GHz): 3.18613, 0.87043, 0.76447
Dipole moment mu (Debye): 1.7109
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1533.5331
Zero-point vibrational energy (Hartree): 0.167536
Internal energy at 0 K (Hartree): -440.350942
Internal energy at 298.15 K (Hartree): -440.339947
Enthalpy at 298.15 K (Hartree): -440.339003
Free energy at 298.15 K (Hartree): -440.388557
Heat capacity at 298.15 K (cal/mol K): 38.345
Atomization energy at 0 K (kcal/mol): -1916.593208592
Atomization energy at 298.15 K (kcal/mol): -1927.468567071
Atomization enthalpy at 298.15 K (kcal/mol): -1938.730471094
Atomization free energy at 298.15 K (kcal/mol): -1783.692449973