Molecule SMILES: CC(NCC(C)=O)C=O
Rotational constants A, B, C (GHz): 2.5816, 0.91379, 0.77282
Dipole moment mu (Debye): 2.1053
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1542.053
Zero-point vibrational energy (Hartree): 0.16678
Internal energy at 0 K (Hartree): -440.305921
Internal energy at 298.15 K (Hartree): -440.294976
Enthalpy at 298.15 K (Hartree): -440.294032
Free energy at 298.15 K (Hartree): -440.343992
Heat capacity at 298.15 K (cal/mol K): 37.331
Atomization energy at 0 K (kcal/mol): -1888.3421259031
Atomization energy at 298.15 K (kcal/mol): -1899.2488598321
Atomization enthalpy at 298.15 K (kcal/mol): -1910.510763855
Atomization free energy at 298.15 K (kcal/mol): -1755.7275113881