Molecule SMILES: C1C2(COCO1)CO2
Rotational constants A, B, C (GHz): 4.01013, 1.87952, 1.50494
Dipole moment mu (Debye): 3.1513
Isotropic polarizability alpha (Bohr^3): 60.38
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 845.3224
Zero-point vibrational energy (Hartree): 0.13173
Internal energy at 0 K (Hartree): -420.846615
Internal energy at 298.15 K (Hartree): -420.839945
Enthalpy at 298.15 K (Hartree): -420.839001
Free energy at 298.15 K (Hartree): -420.87739
Heat capacity at 298.15 K (cal/mol K): 25.625
Atomization energy at 0 K (kcal/mol): -1516.5850865061
Atomization energy at 298.15 K (kcal/mol): -1526.619582925
Atomization enthalpy at 298.15 K (kcal/mol): -1535.510130437
Atomization free energy at 298.15 K (kcal/mol): -1408.627810637