Molecule SMILES: CC1(O)CC2C(O)CC12
Rotational constants A, B, C (GHz): 3.11376, 1.18623, 1.14626
Dipole moment mu (Debye): 1.2339
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1186.1487
Zero-point vibrational energy (Hartree): 0.181232
Internal energy at 0 K (Hartree): -424.19759
Internal energy at 298.15 K (Hartree): -424.188503
Enthalpy at 298.15 K (Hartree): -424.187559
Free energy at 298.15 K (Hartree): -424.230958
Heat capacity at 298.15 K (cal/mol K): 35.837
Atomization energy at 0 K (kcal/mol): -1968.9676197681
Atomization energy at 298.15 K (kcal/mol): -1981.9294456721
Atomization enthalpy at 298.15 K (kcal/mol): -1993.7843457
Atomization free energy at 298.15 K (kcal/mol): -1827.0244564591