Molecule SMILES: COC1C(O)C1(C)O
Rotational constants A, B, C (GHz): 2.9654, 1.53702, 1.37661
Dipole moment mu (Debye): 0.8356
Isotropic polarizability alpha (Bohr^3): 64.8
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1004.3263
Zero-point vibrational energy (Hartree): 0.15021
Internal energy at 0 K (Hartree): -422.036312
Internal energy at 298.15 K (Hartree): -422.026834
Enthalpy at 298.15 K (Hartree): -422.02589
Free energy at 298.15 K (Hartree): -422.070104
Heat capacity at 298.15 K (cal/mol K): 34.159
Atomization energy at 0 K (kcal/mol): -1635.2790413651
Atomization energy at 298.15 K (kcal/mol): -1645.3285980001
Atomization enthalpy at 298.15 K (kcal/mol): -1655.405137522
Atomization free energy at 298.15 K (kcal/mol): -1515.8439983771