Molecule SMILES: OC12CC3(O)C1OC23
Rotational constants A, B, C (GHz): 3.95376, 2.12192, 1.65053
Dipole moment mu (Debye): 3.277
Isotropic polarizability alpha (Bohr^3): 57
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 763.4052
Zero-point vibrational energy (Hartree): 0.105323
Internal energy at 0 K (Hartree): -419.568356
Internal energy at 298.15 K (Hartree): -419.56153
Enthalpy at 298.15 K (Hartree): -419.560586
Free energy at 298.15 K (Hartree): -419.59884
Heat capacity at 298.15 K (cal/mol K): 26.807
Atomization energy at 0 K (kcal/mol): -1342.3176795891
Atomization energy at 298.15 K (kcal/mol): -1350.4771791161
Atomization enthalpy at 298.15 K (kcal/mol): -1358.181734618
Atomization free energy at 298.15 K (kcal/mol): -1247.5487603731