Molecule SMILES: CC(=O)C(=O)NC(=O)C
Rotational constants A, B, C (GHz): 3.46591, 0.9766, 0.76913
Dipole moment mu (Debye): 3.2595
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0838
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 1435.1437
Zero-point vibrational energy (Hartree): 0.120716
Internal energy at 0 K (Hartree): -475.103577
Internal energy at 298.15 K (Hartree): -475.093517
Enthalpy at 298.15 K (Hartree): -475.092573
Free energy at 298.15 K (Hartree): -475.140023
Heat capacity at 298.15 K (cal/mol K): 33.702
Atomization energy at 0 K (kcal/mol): -1625.378831872
Atomization energy at 298.15 K (kcal/mol): -1633.286072781
Atomization enthalpy at 298.15 K (kcal/mol): -1642.175992784
Atomization free energy at 298.15 K (kcal/mol): -1518.230415104