Molecule SMILES: COC1COC(C)C1C
Rotational constants A, B, C (GHz): 2.06623, 1.44521, 1.17812
Dipole moment mu (Debye): 1.9087
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1228.5188
Zero-point vibrational energy (Hartree): 0.204856
Internal energy at 0 K (Hartree): -425.428519
Internal energy at 298.15 K (Hartree): -425.418474
Enthalpy at 298.15 K (Hartree): -425.41753
Free energy at 298.15 K (Hartree): -425.463468
Heat capacity at 298.15 K (cal/mol K): 37.014
Atomization energy at 0 K (kcal/mol): -2113.5350257151
Atomization energy at 298.15 K (kcal/mol): -2127.672803485
Atomization enthalpy at 298.15 K (kcal/mol): -2140.713695523
Atomization free energy at 298.15 K (kcal/mol): -1959.212992363