Molecule SMILES: CC(O)C1CC(O)C1
Rotational constants A, B, C (GHz): 4.46853, 1.09536, 0.95401
Dipole moment mu (Debye): 1.5352
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1242.2471
Zero-point vibrational energy (Hartree): 0.175653
Internal energy at 0 K (Hartree): -386.128627
Internal energy at 298.15 K (Hartree): -386.11957
Enthalpy at 298.15 K (Hartree): -386.118626
Free energy at 298.15 K (Hartree): -386.162229
Heat capacity at 298.15 K (cal/mol K): 33.918
Atomization energy at 0 K (kcal/mol): -1829.5407675491
Atomization energy at 298.15 K (kcal/mol): -1841.63223847
Atomization enthalpy at 298.15 K (kcal/mol): -1852.894770002
Atomization free energy at 298.15 K (kcal/mol): -1696.871559751