Molecule SMILES: CC(=O)C1OC2C(O)C12
Rotational constants A, B, C (GHz): 2.83185, 1.41869, 1.24137
Dipole moment mu (Debye): 4.2494
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1066.8601
Zero-point vibrational energy (Hartree): 0.133831
Internal energy at 0 K (Hartree): -458.925066
Internal energy at 298.15 K (Hartree): -458.916575
Enthalpy at 298.15 K (Hartree): -458.915631
Free energy at 298.15 K (Hartree): -458.958692
Heat capacity at 298.15 K (cal/mol K): 31.442
Atomization energy at 0 K (kcal/mol): -1661.9657441171
Atomization energy at 298.15 K (kcal/mol): -1671.7467269001
Atomization enthalpy at 298.15 K (kcal/mol): -1681.2296429081
Atomization free energy at 298.15 K (kcal/mol): -1546.670378002