Molecule SMILES: CC1OCC2(C)OC12
Rotational constants A, B, C (GHz): 4.23787, 1.74051, 1.4432
Dipole moment mu (Debye): 2.2499
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0919
HOMO-LUMO gap (Hartree): 0.3424
Electronic spatial extent r2 (Bohr^2): 921.8706
Zero-point vibrational energy (Hartree): 0.153018
Internal energy at 0 K (Hartree): -384.937509
Internal energy at 298.15 K (Hartree): -384.929702
Enthalpy at 298.15 K (Hartree): -384.928758
Free energy at 298.15 K (Hartree): -384.969238
Heat capacity at 298.15 K (cal/mol K): 29.542
Atomization energy at 0 K (kcal/mol): -1709.955122401
Atomization energy at 298.15 K (kcal/mol): -1721.053874084
Atomization enthalpy at 298.15 K (kcal/mol): -1731.130413606
Atomization free energy at 298.15 K (kcal/mol): -1589.481552018