Molecule SMILES: C(C=O)c1[nH]c(=O)[nH]n1
Rotational constants A, B, C (GHz): 6.62786, 0.8189, 0.73961
Dipole moment mu (Debye): 1.8278
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1409.1757
Zero-point vibrational energy (Hartree): 0.101116
Internal energy at 0 K (Hartree): -470.055158
Internal energy at 298.15 K (Hartree): -470.046908
Enthalpy at 298.15 K (Hartree): -470.045964
Free energy at 298.15 K (Hartree): -470.089385
Heat capacity at 298.15 K (cal/mol K): 28.806
Atomization energy at 0 K (kcal/mol): -1434.462983676
Atomization energy at 298.15 K (kcal/mol): -1441.728282878
Atomization enthalpy at 298.15 K (kcal/mol): -1449.432210871
Atomization free energy at 298.15 K (kcal/mol): -1338.9328960431