Molecule SMILES: CC12OC1(C)C(O)C2O
Rotational constants A, B, C (GHz): 2.02306, 1.8084, 1.21912
Dipole moment mu (Debye): 1.813
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1091.2275
Zero-point vibrational energy (Hartree): 0.156318
Internal energy at 0 K (Hartree): -460.13323
Internal energy at 298.15 K (Hartree): -460.123703
Enthalpy at 298.15 K (Hartree): -460.122759
Free energy at 298.15 K (Hartree): -460.166941
Heat capacity at 298.15 K (cal/mol K): 35.843
Atomization energy at 0 K (kcal/mol): -1792.2479076791
Atomization energy at 298.15 K (kcal/mol): -1803.155896626
Atomization enthalpy at 298.15 K (kcal/mol): -1813.824804644
Atomization free energy at 298.15 K (kcal/mol): -1663.634918057