Molecule SMILES: COC(C)C1(O)COC1
Rotational constants A, B, C (GHz): 2.31265, 1.3343, 1.0429
Dipole moment mu (Debye): 1.633
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1248.332
Zero-point vibrational energy (Hartree): 0.179419
Internal energy at 0 K (Hartree): -461.326099
Internal energy at 298.15 K (Hartree): -461.31577
Enthalpy at 298.15 K (Hartree): -461.314826
Free energy at 298.15 K (Hartree): -461.361786
Heat capacity at 298.15 K (cal/mol K): 37.062
Atomization energy at 0 K (kcal/mol): -1912.9323210861
Atomization energy at 298.15 K (kcal/mol): -1925.114153303
Atomization enthalpy at 298.15 K (kcal/mol): -1936.969053331
Atomization free energy at 298.15 K (kcal/mol): -1772.188327476