Molecule SMILES: O=COCC12CC(C1)O2
Rotational constants A, B, C (GHz): 3.92449, 1.03011, 0.96348
Dipole moment mu (Debye): 4.8983
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1240.6459
Zero-point vibrational energy (Hartree): 0.134787
Internal energy at 0 K (Hartree): -458.910893
Internal energy at 298.15 K (Hartree): -458.902794
Enthalpy at 298.15 K (Hartree): -458.90185
Free energy at 298.15 K (Hartree): -458.944566
Heat capacity at 298.15 K (cal/mol K): 29.696
Atomization energy at 0 K (kcal/mol): -1653.0720590601
Atomization energy at 298.15 K (kcal/mol): -1663.099025371
Atomization enthalpy at 298.15 K (kcal/mol): -1672.581941379
Atomization free energy at 298.15 K (kcal/mol): -1537.8061858681