Molecule SMILES: CC(CO)NC(=O)CO
Rotational constants A, B, C (GHz): 3.31186, 0.78562, 0.70666
Dipole moment mu (Debye): 5.2053
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1634.3685
Zero-point vibrational energy (Hartree): 0.168931
Internal energy at 0 K (Hartree): -477.450678
Internal energy at 298.15 K (Hartree): -477.439958
Enthalpy at 298.15 K (Hartree): -477.439014
Free energy at 298.15 K (Hartree): -477.487839
Heat capacity at 298.15 K (cal/mol K): 37.6
Atomization energy at 0 K (kcal/mol): -1842.502593453
Atomization energy at 298.15 K (kcal/mol): -1853.549889398
Atomization enthalpy at 298.15 K (kcal/mol): -1864.811793421
Atomization free energy at 298.15 K (kcal/mol): -1709.0609220761