Molecule SMILES: C(=O)Oc1[nH]c(=O)[nH]n1
Rotational constants A, B, C (GHz): 7.02164, 0.86379, 0.77754
Dipole moment mu (Debye): 0.761
Isotropic polarizability alpha (Bohr^3): 58.51
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1320.083
Zero-point vibrational energy (Hartree): 0.077826
Internal energy at 0 K (Hartree): -505.99714
Internal energy at 298.15 K (Hartree): -505.989342
Enthalpy at 298.15 K (Hartree): -505.988398
Free energy at 298.15 K (Hartree): -506.030283
Heat capacity at 298.15 K (cal/mol K): 27.091
Atomization energy at 0 K (kcal/mol): -1261.722933665
Atomization energy at 298.15 K (kcal/mol): -1267.4941339381
Atomization enthalpy at 298.15 K (kcal/mol): -1274.0120699211
Atomization free energy at 298.15 K (kcal/mol): -1178.627564376