Molecule SMILES: OC1CC2(O)CC12O
Rotational constants A, B, C (GHz): 3.02862, 1.94635, 1.5006
Dipole moment mu (Debye): 1.0458
Isotropic polarizability alpha (Bohr^3): 61.0
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 867.5098
Zero-point vibrational energy (Hartree): 0.128308
Internal energy at 0 K (Hartree): -420.829366
Internal energy at 298.15 K (Hartree): -420.821111
Enthalpy at 298.15 K (Hartree): -420.820167
Free energy at 298.15 K (Hartree): -420.861621
Heat capacity at 298.15 K (cal/mol K): 31.045
Atomization energy at 0 K (kcal/mol): -1505.7611837651
Atomization energy at 298.15 K (kcal/mol): -1514.801078419
Atomization enthalpy at 298.15 K (kcal/mol): -1523.6916259311
Atomization free energy at 298.15 K (kcal/mol): -1398.7326212161