Molecule SMILES: Cn1c(=O)oc(n1)C=O
Rotational constants A, B, C (GHz): 3.79361, 1.1751, 0.90233
Dipole moment mu (Debye): 1.6544
Isotropic polarizability alpha (Bohr^3): 66.58
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0923
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1188.8659
Zero-point vibrational energy (Hartree): 0.088499
Internal energy at 0 K (Hartree): -489.925035
Internal energy at 298.15 K (Hartree): -489.917006
Enthalpy at 298.15 K (Hartree): -489.916061
Free energy at 298.15 K (Hartree): -489.958273
Heat capacity at 298.15 K (cal/mol K): 27.489
Atomization energy at 0 K (kcal/mol): -1365.080568564
Atomization energy at 298.15 K (kcal/mol): -1371.595994511
Atomization enthalpy at 298.15 K (kcal/mol): -1378.70629899
Atomization free energy at 298.15 K (kcal/mol): -1275.667438663