Molecule SMILES: CC12OC3CC1(O)C23O
Rotational constants A, B, C (GHz): 1.87946, 1.8639, 1.7208
Dipole moment mu (Debye): 0.8786
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 960.9661
Zero-point vibrational energy (Hartree): 0.133855
Internal energy at 0 K (Hartree): -458.884887
Internal energy at 298.15 K (Hartree): -458.876476
Enthalpy at 298.15 K (Hartree): -458.875532
Free energy at 298.15 K (Hartree): -458.917239
Heat capacity at 298.15 K (cal/mol K): 32.569
Atomization energy at 0 K (kcal/mol): -1636.7530600061
Atomization energy at 298.15 K (kcal/mol): -1646.5842435091
Atomization enthalpy at 298.15 K (kcal/mol): -1656.067159517
Atomization free energy at 298.15 K (kcal/mol): -1520.6582474251