Molecule SMILES: CC(=O)CNC(=O)C=O
Rotational constants A, B, C (GHz): 4.81932, 0.7027, 0.61793
Dipole moment mu (Debye): 5.1153
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0714
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1706.862
Zero-point vibrational energy (Hartree): 0.120208
Internal energy at 0 K (Hartree): -475.072351
Internal energy at 298.15 K (Hartree): -475.062232
Enthalpy at 298.15 K (Hartree): -475.061288
Free energy at 298.15 K (Hartree): -475.110018
Heat capacity at 298.15 K (cal/mol K): 33.396
Atomization energy at 0 K (kcal/mol): -1605.7842358381
Atomization energy at 298.15 K (kcal/mol): -1613.654453716
Atomization enthalpy at 298.15 K (kcal/mol): -1622.544373719
Atomization free energy at 298.15 K (kcal/mol): -1499.402007559