Molecule SMILES: CC1OC(C)C(CO)O1
Rotational constants A, B, C (GHz): 1.89574, 1.57758, 1.00087
Dipole moment mu (Debye): 1.9077
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1260.6273
Zero-point vibrational energy (Hartree): 0.181622
Internal energy at 0 K (Hartree): -461.373331
Internal energy at 298.15 K (Hartree): -461.363747
Enthalpy at 298.15 K (Hartree): -461.362803
Free energy at 298.15 K (Hartree): -461.407938
Heat capacity at 298.15 K (cal/mol K): 35.569
Atomization energy at 0 K (kcal/mol): -1942.5708261741
Atomization energy at 298.15 K (kcal/mol): -1955.220152596
Atomization enthalpy at 298.15 K (kcal/mol): -1967.075052624
Atomization free energy at 298.15 K (kcal/mol): -1801.149122844