Molecule SMILES: COC(C)C1OC1(C)C
Rotational constants A, B, C (GHz): 2.67352, 1.07493, 0.94911
Dipole moment mu (Debye): 1.6994
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1405.1474
Zero-point vibrational energy (Hartree): 0.201624
Internal energy at 0 K (Hartree): -425.406016
Internal energy at 298.15 K (Hartree): -425.394863
Enthalpy at 298.15 K (Hartree): -425.393919
Free energy at 298.15 K (Hartree): -425.442382
Heat capacity at 298.15 K (cal/mol K): 40.073
Atomization energy at 0 K (kcal/mol): -2099.4141906881
Atomization energy at 298.15 K (kcal/mol): -2112.8566884861
Atomization enthalpy at 298.15 K (kcal/mol): -2125.897580524
Atomization free energy at 298.15 K (kcal/mol): -1945.981337589