Molecule SMILES: CC1CCOC(CO)O1
Rotational constants A, B, C (GHz): 2.56987, 1.25716, 0.97424
Dipole moment mu (Debye): 3.2709
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.341
Electronic spatial extent r2 (Bohr^2): 1288.4362
Zero-point vibrational energy (Hartree): 0.182762
Internal energy at 0 K (Hartree): -461.371333
Internal energy at 298.15 K (Hartree): -461.362285
Enthalpy at 298.15 K (Hartree): -461.361341
Free energy at 298.15 K (Hartree): -461.404989
Heat capacity at 298.15 K (cal/mol K): 34.442
Atomization energy at 0 K (kcal/mol): -1941.3170631921
Atomization energy at 298.15 K (kcal/mol): -1954.302734438
Atomization enthalpy at 298.15 K (kcal/mol): -1966.157634466
Atomization free energy at 298.15 K (kcal/mol): -1799.298598803