Molecule SMILES: CC1COC(CO)C1
Rotational constants A, B, C (GHz): 4.03656, 1.28768, 1.18594
Dipole moment mu (Debye): 2.6147
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1100.7866
Zero-point vibrational energy (Hartree): 0.177969
Internal energy at 0 K (Hartree): -386.14844
Internal energy at 298.15 K (Hartree): -386.140033
Enthalpy at 298.15 K (Hartree): -386.139089
Free energy at 298.15 K (Hartree): -386.181937
Heat capacity at 298.15 K (cal/mol K): 31.286
Atomization energy at 0 K (kcal/mol): -1841.9736033661
Atomization energy at 298.15 K (kcal/mol): -1854.472955137
Atomization enthalpy at 298.15 K (kcal/mol): -1865.735486669
Atomization free energy at 298.15 K (kcal/mol): -1709.238507123