Molecule SMILES: CC(O)C(O)CC(N)=O
Rotational constants A, B, C (GHz): 2.95735, 0.90557, 0.73232
Dipole moment mu (Debye): 4.0967
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1537.2765
Zero-point vibrational energy (Hartree): 0.168595
Internal energy at 0 K (Hartree): -477.456848
Internal energy at 298.15 K (Hartree): -477.446202
Enthalpy at 298.15 K (Hartree): -477.445257
Free energy at 298.15 K (Hartree): -477.493107
Heat capacity at 298.15 K (cal/mol K): 38.833
Atomization energy at 0 K (kcal/mol): -1846.3743239831
Atomization energy at 298.15 K (kcal/mol): -1857.4680555941
Atomization enthalpy at 298.15 K (kcal/mol): -1868.7293321081
Atomization free energy at 298.15 K (kcal/mol): -1712.3666394881