Molecule SMILES: OCC12CC(O1)C(=O)C2
Rotational constants A, B, C (GHz): 3.42723, 1.26362, 1.12686
Dipole moment mu (Debye): 2.7874
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1097.7493
Zero-point vibrational energy (Hartree): 0.135825
Internal energy at 0 K (Hartree): -458.950609
Internal energy at 298.15 K (Hartree): -458.942805
Enthalpy at 298.15 K (Hartree): -458.941861
Free energy at 298.15 K (Hartree): -458.983076
Heat capacity at 298.15 K (cal/mol K): 30.163
Atomization energy at 0 K (kcal/mol): -1677.9942065041
Atomization energy at 298.15 K (kcal/mol): -1688.20628797
Atomization enthalpy at 298.15 K (kcal/mol): -1697.689203978
Atomization free energy at 298.15 K (kcal/mol): -1561.9715574581