Molecule SMILES: CCC1OC1C(C)OC
Rotational constants A, B, C (GHz): 2.43049, 1.03633, 0.8967
Dipole moment mu (Debye): 1.7631
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1471.3938
Zero-point vibrational energy (Hartree): 0.202784
Internal energy at 0 K (Hartree): -425.398651
Internal energy at 298.15 K (Hartree): -425.387734
Enthalpy at 298.15 K (Hartree): -425.38679
Free energy at 298.15 K (Hartree): -425.435372
Heat capacity at 298.15 K (cal/mol K): 38.825
Atomization energy at 0 K (kcal/mol): -2094.792586903
Atomization energy at 298.15 K (kcal/mol): -2108.3831768251
Atomization enthalpy at 298.15 K (kcal/mol): -2121.424068863
Atomization free energy at 298.15 K (kcal/mol): -1941.582499499