Molecule SMILES: CC(O)C12CC(=O)C1O2
Rotational constants A, B, C (GHz): 3.79764, 1.08124, 0.9701
Dipole moment mu (Debye): 2.4816
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1223.2445
Zero-point vibrational energy (Hartree): 0.133213
Internal energy at 0 K (Hartree): -458.935937
Internal energy at 298.15 K (Hartree): -458.927137
Enthalpy at 298.15 K (Hartree): -458.926193
Free energy at 298.15 K (Hartree): -458.969842
Heat capacity at 298.15 K (cal/mol K): 32.622
Atomization energy at 0 K (kcal/mol): -1668.7873944561
Atomization energy at 298.15 K (kcal/mol): -1678.374476958
Atomization enthalpy at 298.15 K (kcal/mol): -1687.857392966
Atomization free energy at 298.15 K (kcal/mol): -1553.6671033521