Molecule SMILES: CC(=O)CC(=O)NC=O
Rotational constants A, B, C (GHz): 3.6712, 0.90046, 0.7516
Dipole moment mu (Debye): 5.6691
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1459.5754
Zero-point vibrational energy (Hartree): 0.121494
Internal energy at 0 K (Hartree): -475.096088
Internal energy at 298.15 K (Hartree): -475.086533
Enthalpy at 298.15 K (Hartree): -475.085589
Free energy at 298.15 K (Hartree): -475.13189
Heat capacity at 298.15 K (cal/mol K): 32.513
Atomization energy at 0 K (kcal/mol): -1620.6794169711
Atomization energy at 298.15 K (kcal/mol): -1628.903549925
Atomization enthalpy at 298.15 K (kcal/mol): -1637.793469928
Atomization free energy at 298.15 K (kcal/mol): -1513.1268844071