Molecule SMILES: COC12COC1C(O)C2
Rotational constants A, B, C (GHz): 3.13901, 1.27397, 1.06556
Dipole moment mu (Debye): 3.2033
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1172.874
Zero-point vibrational energy (Hartree): 0.157527
Internal energy at 0 K (Hartree): -460.102432
Internal energy at 298.15 K (Hartree): -460.093433
Enthalpy at 298.15 K (Hartree): -460.092489
Free energy at 298.15 K (Hartree): -460.136434
Heat capacity at 298.15 K (cal/mol K): 33.117
Atomization energy at 0 K (kcal/mol): -1772.9218854971
Atomization energy at 298.15 K (kcal/mol): -1784.161199196
Atomization enthalpy at 298.15 K (kcal/mol): -1794.8301072141
Atomization free energy at 298.15 K (kcal/mol): -1644.4915009941