Molecule SMILES: COC1CC2OC12C=O
Rotational constants A, B, C (GHz): 1.92964, 1.79811, 1.12639
Dipole moment mu (Debye): 1.9289
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1108.9687
Zero-point vibrational energy (Hartree): 0.133194
Internal energy at 0 K (Hartree): -458.917578
Internal energy at 298.15 K (Hartree): -458.908764
Enthalpy at 298.15 K (Hartree): -458.90782
Free energy at 298.15 K (Hartree): -458.951753
Heat capacity at 298.15 K (cal/mol K): 31.308
Atomization energy at 0 K (kcal/mol): -1657.2669567251
Atomization energy at 298.15 K (kcal/mol): -1666.8452541011
Atomization enthalpy at 298.15 K (kcal/mol): -1676.3281701091
Atomization free energy at 298.15 K (kcal/mol): -1542.316093051