Molecule SMILES: COC12C3OC1C(=O)C23
Rotational constants A, B, C (GHz): 3.15215, 1.39123, 1.22709
Dipole moment mu (Debye): 4.0828
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1036.2882
Zero-point vibrational energy (Hartree): 0.110909
Internal energy at 0 K (Hartree): -457.683434
Internal energy at 298.15 K (Hartree): -457.675775
Enthalpy at 298.15 K (Hartree): -457.674831
Free energy at 298.15 K (Hartree): -457.716024
Heat capacity at 298.15 K (cal/mol K): 28.399
Atomization energy at 0 K (kcal/mol): -1510.6821093431
Atomization energy at 298.15 K (kcal/mol): -1519.208074126
Atomization enthalpy at 298.15 K (kcal/mol): -1527.504998124
Atomization free energy at 298.15 K (kcal/mol): -1408.107605676