Molecule SMILES: CC1(COC1)OC
Rotational constants A, B, C (GHz): 4.44585, 2.08002, 1.8923
Dipole moment mu (Debye): 2.1778
Isotropic polarizability alpha (Bohr^3): 60.05
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 760.4365
Zero-point vibrational energy (Hartree): 0.14684
Internal energy at 0 K (Hartree): -346.821466
Internal energy at 298.15 K (Hartree): -346.813724
Enthalpy at 298.15 K (Hartree): -346.81278
Free energy at 298.15 K (Hartree): -346.853274
Heat capacity at 298.15 K (cal/mol K): 27.731
Atomization energy at 0 K (kcal/mol): -1540.985146462
Atomization energy at 298.15 K (kcal/mol): -1551.235505977
Atomization enthalpy at 298.15 K (kcal/mol): -1560.719677003
Atomization free energy at 298.15 K (kcal/mol): -1429.688267695