Molecule SMILES: O=C1C2CC1OC(=O)O2
Rotational constants A, B, C (GHz): 3.22945, 1.46955, 1.46651
Dipole moment mu (Debye): 4.7276
Isotropic polarizability alpha (Bohr^3): 58.52
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 913.1353
Zero-point vibrational energy (Hartree): 0.089523
Internal energy at 0 K (Hartree): -493.722578
Internal energy at 298.15 K (Hartree): -493.715918
Enthalpy at 298.15 K (Hartree): -493.714974
Free energy at 298.15 K (Hartree): -493.75391
Heat capacity at 298.15 K (cal/mol K): 25.221
Atomization energy at 0 K (kcal/mol): -1398.9120887901
Atomization energy at 298.15 K (kcal/mol): -1406.287202067
Atomization enthalpy at 298.15 K (kcal/mol): -1413.398134055
Atomization free energy at 298.15 K (kcal/mol): -1308.6631169011