Molecule SMILES: O=CC1C2OC(=O)OC12
Rotational constants A, B, C (GHz): 3.21412, 1.29141, 1.16402
Dipole moment mu (Debye): 4.459
Isotropic polarizability alpha (Bohr^3): 58.88
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1034.2819
Zero-point vibrational energy (Hartree): 0.088688
Internal energy at 0 K (Hartree): -493.72592
Internal energy at 298.15 K (Hartree): -493.71879
Enthalpy at 298.15 K (Hartree): -493.717846
Free energy at 298.15 K (Hartree): -493.75831
Heat capacity at 298.15 K (cal/mol K): 25.718
Atomization energy at 0 K (kcal/mol): -1401.0092238681
Atomization energy at 298.15 K (kcal/mol): -1408.089407915
Atomization enthalpy at 298.15 K (kcal/mol): -1415.200339903
Atomization free energy at 298.15 K (kcal/mol): -1311.424156501