Molecule SMILES: C1C(=O)CC(=O)NC1=O
Rotational constants A, B, C (GHz): 1.89987, 1.89239, 0.99703
Dipole moment mu (Debye): 1.9989
Isotropic polarizability alpha (Bohr^3): 64.57
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1099.4745
Zero-point vibrational energy (Hartree): 0.101323
Internal energy at 0 K (Hartree): -473.921021
Internal energy at 298.15 K (Hartree): -473.913398
Enthalpy at 298.15 K (Hartree): -473.912454
Free energy at 298.15 K (Hartree): -473.953942
Heat capacity at 298.15 K (cal/mol K): 27.894
Atomization energy at 0 K (kcal/mol): -1511.165918782
Atomization energy at 298.15 K (kcal/mol): -1518.825293636
Atomization enthalpy at 298.15 K (kcal/mol): -1526.529221629
Atomization free energy at 298.15 K (kcal/mol): -1415.176494561