Molecule SMILES: CC(C)NC(=O)CC=O
Rotational constants A, B, C (GHz): 3.44028, 0.71418, 0.69112
Dipole moment mu (Debye): 3.8354
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1726.5945
Zero-point vibrational energy (Hartree): 0.167706
Internal energy at 0 K (Hartree): -440.337505
Internal energy at 298.15 K (Hartree): -440.326703
Enthalpy at 298.15 K (Hartree): -440.325759
Free energy at 298.15 K (Hartree): -440.376237
Heat capacity at 298.15 K (cal/mol K): 37.216
Atomization energy at 0 K (kcal/mol): -1908.1613701591
Atomization energy at 298.15 K (kcal/mol): -1919.1578378751
Atomization enthalpy at 298.15 K (kcal/mol): -1930.419741898
Atomization free energy at 298.15 K (kcal/mol): -1775.961539093