Molecule SMILES: COC1C(O)C1OC=O
Rotational constants A, B, C (GHz): 2.33242, 1.27795, 1.04266
Dipole moment mu (Debye): 3.8499
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1199.0289
Zero-point vibrational energy (Hartree): 0.132912
Internal energy at 0 K (Hartree): -496.071801
Internal energy at 298.15 K (Hartree): -496.062308
Enthalpy at 298.15 K (Hartree): -496.061364
Free energy at 298.15 K (Hartree): -496.106555
Heat capacity at 298.15 K (cal/mol K): 33.226
Atomization energy at 0 K (kcal/mol): -1617.3674244691
Atomization energy at 298.15 K (kcal/mol): -1626.519015725
Atomization enthalpy at 298.15 K (kcal/mol): -1636.0019317331
Atomization free energy at 298.15 K (kcal/mol): -1502.523864834