Molecule SMILES: OC12CC(O)(C1)C(=O)C2
Rotational constants A, B, C (GHz): 2.93878, 1.53809, 1.20744
Dipole moment mu (Debye): 2.3461
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1022.4695
Zero-point vibrational energy (Hartree): 0.135445
Internal energy at 0 K (Hartree): -458.971574
Internal energy at 298.15 K (Hartree): -458.963747
Enthalpy at 298.15 K (Hartree): -458.962803
Free energy at 298.15 K (Hartree): -459.003331
Heat capacity at 298.15 K (cal/mol K): 31.537
Atomization energy at 0 K (kcal/mol): -1691.1499326891
Atomization energy at 298.15 K (kcal/mol): -1701.347581448
Atomization enthalpy at 298.15 K (kcal/mol): -1710.830497456
Atomization free energy at 298.15 K (kcal/mol): -1574.681752253