Molecule SMILES: O=C1CC2OCC(=O)C12
Rotational constants A, B, C (GHz): 2.43605, 1.80242, 1.1761
Dipole moment mu (Debye): 3.1226
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1003.1247
Zero-point vibrational energy (Hartree): 0.11165
Internal energy at 0 K (Hartree): -457.783592
Internal energy at 298.15 K (Hartree): -457.776128
Enthalpy at 298.15 K (Hartree): -457.775184
Free energy at 298.15 K (Hartree): -457.816419
Heat capacity at 298.15 K (cal/mol K): 27.695
Atomization energy at 0 K (kcal/mol): -1573.5321557651
Atomization energy at 298.15 K (kcal/mol): -1582.1804848031
Atomization enthalpy at 298.15 K (kcal/mol): -1590.4774088011
Atomization free energy at 298.15 K (kcal/mol): -1471.106371731