Molecule SMILES: CC(C(O)CO)C(N)=O
Rotational constants A, B, C (GHz): 2.85552, 1.00514, 0.78174
Dipole moment mu (Debye): 2.8181
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1436.3826
Zero-point vibrational energy (Hartree): 0.169661
Internal energy at 0 K (Hartree): -477.452743
Internal energy at 298.15 K (Hartree): -477.442469
Enthalpy at 298.15 K (Hartree): -477.441524
Free energy at 298.15 K (Hartree): -477.488664
Heat capacity at 298.15 K (cal/mol K): 37.989
Atomization energy at 0 K (kcal/mol): -1843.7983995381
Atomization energy at 298.15 K (kcal/mol): -1855.125564497
Atomization enthalpy at 298.15 K (kcal/mol): -1866.386841011
Atomization free energy at 298.15 K (kcal/mol): -1709.578617001