Molecule SMILES: CCC1C2OC(C)OC12
Rotational constants A, B, C (GHz): 2.61119, 1.32276, 1.14468
Dipole moment mu (Debye): 0.7884
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1205.8219
Zero-point vibrational energy (Hartree): 0.181885
Internal energy at 0 K (Hartree): -424.215286
Internal energy at 298.15 K (Hartree): -424.206298
Enthalpy at 298.15 K (Hartree): -424.205354
Free energy at 298.15 K (Hartree): -424.249375
Heat capacity at 298.15 K (cal/mol K): 33.902
Atomization energy at 0 K (kcal/mol): -1980.0720190321
Atomization energy at 298.15 K (kcal/mol): -1993.095968327
Atomization enthalpy at 298.15 K (kcal/mol): -2004.950868355
Atomization free energy at 298.15 K (kcal/mol): -1838.581289712