Molecule SMILES: COC12CC3OC1C23
Rotational constants A, B, C (GHz): 4.66889, 1.71798, 1.64225
Dipole moment mu (Debye): 1.0445
Isotropic polarizability alpha (Bohr^3): 63.6
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 836.5918
Zero-point vibrational energy (Hartree): 0.129959
Internal energy at 0 K (Hartree): -383.649808
Internal energy at 298.15 K (Hartree): -383.64294
Enthalpy at 298.15 K (Hartree): -383.641996
Free energy at 298.15 K (Hartree): -383.680959
Heat capacity at 298.15 K (cal/mol K): 26.268
Atomization energy at 0 K (kcal/mol): -1529.7627755061
Atomization energy at 298.15 K (kcal/mol): -1539.673652652
Atomization enthalpy at 298.15 K (kcal/mol): -1548.564200164
Atomization free energy at 298.15 K (kcal/mol): -1422.297466693