Molecule SMILES: CC1OC2C3OC3(C)C12
Rotational constants A, B, C (GHz): 2.70671, 1.68953, 1.23542
Dipole moment mu (Debye): 1.8172
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1048.8312
Zero-point vibrational energy (Hartree): 0.158239
Internal energy at 0 K (Hartree): -422.974775
Internal energy at 298.15 K (Hartree): -422.966624
Enthalpy at 298.15 K (Hartree): -422.96568
Free energy at 298.15 K (Hartree): -423.007197
Heat capacity at 298.15 K (cal/mol K): 31.731
Atomization energy at 0 K (kcal/mol): -1829.4918218471
Atomization energy at 298.15 K (kcal/mol): -1841.263890687
Atomization enthalpy at 298.15 K (kcal/mol): -1851.932798705
Atomization free energy at 298.15 K (kcal/mol): -1700.3259967961