Molecule SMILES: COC1CC2C(O)C2O1
Rotational constants A, B, C (GHz): 2.67848, 1.50902, 1.32105
Dipole moment mu (Debye): 2.1721
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1054.8118
Zero-point vibrational energy (Hartree): 0.159729
Internal energy at 0 K (Hartree): -460.140647
Internal energy at 298.15 K (Hartree): -460.132388
Enthalpy at 298.15 K (Hartree): -460.131444
Free energy at 298.15 K (Hartree): -460.173474
Heat capacity at 298.15 K (cal/mol K): 31.675
Atomization energy at 0 K (kcal/mol): -1796.9021419321
Atomization energy at 298.15 K (kcal/mol): -1808.6058122911
Atomization enthalpy at 298.15 K (kcal/mol): -1819.274720309
Atomization free energy at 298.15 K (kcal/mol): -1667.734434354