Molecule SMILES: C1CC23COC(CC12)O3
Rotational constants A, B, C (GHz): 3.0811, 1.85943, 1.53406
Dipole moment mu (Debye): 1.7649
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 921.2157
Zero-point vibrational energy (Hartree): 0.162517
Internal energy at 0 K (Hartree): -423.017361
Internal energy at 298.15 K (Hartree): -423.010813
Enthalpy at 298.15 K (Hartree): -423.009869
Free energy at 298.15 K (Hartree): -423.047921
Heat capacity at 298.15 K (cal/mol K): 27.765
Atomization energy at 0 K (kcal/mol): -1856.2149201211
Atomization energy at 298.15 K (kcal/mol): -1868.992885888
Atomization enthalpy at 298.15 K (kcal/mol): -1879.661793906
Atomization free energy at 298.15 K (kcal/mol): -1725.880673312