Molecule SMILES: C(CO)NC(=O)CO
Rotational constants A, B, C (GHz): 5.32317, 0.89423, 0.79981
Dipole moment mu (Debye): 4.9414
Isotropic polarizability alpha (Bohr^3): 62.78
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1385.6047
Zero-point vibrational energy (Hartree): 0.141104
Internal energy at 0 K (Hartree): -438.158793
Internal energy at 298.15 K (Hartree): -438.149493
Enthalpy at 298.15 K (Hartree): -438.148548
Free energy at 298.15 K (Hartree): -438.19406
Heat capacity at 298.15 K (cal/mol K): 32.008
Atomization energy at 0 K (kcal/mol): -1563.53279985
Atomization energy at 298.15 K (kcal/mol): -1572.804872834
Atomization enthalpy at 298.15 K (kcal/mol): -1582.287788842
Atomization free energy at 298.15 K (kcal/mol): -1451.400706604