Molecule SMILES: OC1C(O)C2(O)CC12O
Rotational constants A, B, C (GHz): 2.12787, 1.75957, 1.17539
Dipole moment mu (Debye): 1.9667
Isotropic polarizability alpha (Bohr^3): 64.26
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1053.2912
Zero-point vibrational energy (Hartree): 0.133322
Internal energy at 0 K (Hartree): -496.048839
Internal energy at 298.15 K (Hartree): -496.039627
Enthalpy at 298.15 K (Hartree): -496.038682
Free energy at 298.15 K (Hartree): -496.082229
Heat capacity at 298.15 K (cal/mol K): 34.946
Atomization energy at 0 K (kcal/mol): -1602.9585628111
Atomization energy at 298.15 K (kcal/mol): -1612.286484096
Atomization enthalpy at 298.15 K (kcal/mol): -1621.768772595
Atomization free energy at 298.15 K (kcal/mol): -1487.2590809001