Molecule SMILES: CC12COC1(C)CO2
Rotational constants A, B, C (GHz): 2.66074, 2.11377, 2.0459
Dipole moment mu (Debye): 1.6478
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 830.8407
Zero-point vibrational energy (Hartree): 0.152137
Internal energy at 0 K (Hartree): -384.911235
Internal energy at 298.15 K (Hartree): -384.903266
Enthalpy at 298.15 K (Hartree): -384.902322
Free energy at 298.15 K (Hartree): -384.943088
Heat capacity at 298.15 K (cal/mol K): 30.045
Atomization energy at 0 K (kcal/mol): -1693.467950935
Atomization energy at 298.15 K (kcal/mol): -1704.46504616
Atomization enthalpy at 298.15 K (kcal/mol): -1714.541585682
Atomization free energy at 298.15 K (kcal/mol): -1573.072191668