Molecule SMILES: C(CC(=O)N)C(=O)C=O
Rotational constants A, B, C (GHz): 5.09937, 0.64503, 0.58828
Dipole moment mu (Debye): 4.2065
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0928
HOMO-LUMO gap (Hartree): 0.1572
Electronic spatial extent r2 (Bohr^2): 1768.231
Zero-point vibrational energy (Hartree): 0.120448
Internal energy at 0 K (Hartree): -475.070937
Internal energy at 298.15 K (Hartree): -475.060762
Enthalpy at 298.15 K (Hartree): -475.059817
Free energy at 298.15 K (Hartree): -475.108442
Heat capacity at 298.15 K (cal/mol K): 33.921
Atomization energy at 0 K (kcal/mol): -1604.8969381121
Atomization energy at 298.15 K (kcal/mol): -1612.732015486
Atomization enthalpy at 298.15 K (kcal/mol): -1621.62130798
Atomization free energy at 298.15 K (kcal/mol): -1498.4130533751