Molecule SMILES: CCC1COC(CO)C1
Rotational constants A, B, C (GHz): 4.52111, 0.77925, 0.71619
Dipole moment mu (Debye): 2.9577
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1654.795
Zero-point vibrational energy (Hartree): 0.206252
Internal energy at 0 K (Hartree): -425.437661
Internal energy at 298.15 K (Hartree): -425.427837
Enthalpy at 298.15 K (Hartree): -425.426893
Free energy at 298.15 K (Hartree): -425.473202
Heat capacity at 298.15 K (cal/mol K): 36.284
Atomization energy at 0 K (kcal/mol): -2119.2717129931
Atomization energy at 298.15 K (kcal/mol): -2133.548170252
Atomization enthalpy at 298.15 K (kcal/mol): -2146.5890622901
Atomization free energy at 298.15 K (kcal/mol): -1965.321164969