Molecule SMILES: O=C1COC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.32236, 2.01999, 1.17234
Dipole moment mu (Debye): 2.5434
Isotropic polarizability alpha (Bohr^3): 59.31
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.076
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 967.5046
Zero-point vibrational energy (Hartree): 0.088266
Internal energy at 0 K (Hartree): -493.721218
Internal energy at 298.15 K (Hartree): -493.713834
Enthalpy at 298.15 K (Hartree): -493.71289
Free energy at 298.15 K (Hartree): -493.753561
Heat capacity at 298.15 K (cal/mol K): 26.63
Atomization energy at 0 K (kcal/mol): -1398.0586765501
Atomization energy at 298.15 K (kcal/mol): -1404.979473311
Atomization enthalpy at 298.15 K (kcal/mol): -1412.090405299
Atomization free energy at 298.15 K (kcal/mol): -1308.4441162601