Molecule SMILES: COC1C(CO)C1OC
Rotational constants A, B, C (GHz): 2.0059, 1.27318, 0.93301
Dipole moment mu (Debye): 2.7316
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1353.7623
Zero-point vibrational energy (Hartree): 0.179463
Internal energy at 0 K (Hartree): -461.306159
Internal energy at 298.15 K (Hartree): -461.295373
Enthalpy at 298.15 K (Hartree): -461.294429
Free energy at 298.15 K (Hartree): -461.342506
Heat capacity at 298.15 K (cal/mol K): 37.48
Atomization energy at 0 K (kcal/mol): -1900.4197916261
Atomization energy at 298.15 K (kcal/mol): -1912.31485223
Atomization enthalpy at 298.15 K (kcal/mol): -1924.169752258
Atomization free energy at 298.15 K (kcal/mol): -1760.089953956