Molecule SMILES: CC(=O)c1[nH]c(=O)[nH]n1
Rotational constants A, B, C (GHz): 4.35011, 1.09869, 0.88191
Dipole moment mu (Debye): 2.7382
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0707
HOMO-LUMO gap (Hartree): 0.1705
Electronic spatial extent r2 (Bohr^2): 1225.0148
Zero-point vibrational energy (Hartree): 0.101332
Internal energy at 0 K (Hartree): -470.07436
Internal energy at 298.15 K (Hartree): -470.066114
Enthalpy at 298.15 K (Hartree): -470.06517
Free energy at 298.15 K (Hartree): -470.108241
Heat capacity at 298.15 K (cal/mol K): 29.099
Atomization energy at 0 K (kcal/mol): -1446.512411494
Atomization energy at 298.15 K (kcal/mol): -1453.7802207321
Atomization enthalpy at 298.15 K (kcal/mol): -1461.4841487251
Atomization free energy at 298.15 K (kcal/mol): -1350.7652057471