Molecule SMILES: CC1(CO)OC2C(O)C12
Rotational constants A, B, C (GHz): 3.33609, 1.23949, 1.12314
Dipole moment mu (Debye): 1.7337
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1136.8488
Zero-point vibrational energy (Hartree): 0.15797
Internal energy at 0 K (Hartree): -460.110783
Internal energy at 298.15 K (Hartree): -460.10204
Enthalpy at 298.15 K (Hartree): -460.101096
Free energy at 298.15 K (Hartree): -460.143719
Heat capacity at 298.15 K (cal/mol K): 34.087
Atomization energy at 0 K (kcal/mol): -1778.1622131561
Atomization energy at 298.15 K (kcal/mol): -1789.562169159
Atomization enthalpy at 298.15 K (kcal/mol): -1800.231077177
Atomization free energy at 298.15 K (kcal/mol): -1649.062904059