Molecule SMILES: CC12OCC3OC1C23C
Rotational constants A, B, C (GHz): 2.21626, 1.96707, 1.55375
Dipole moment mu (Debye): 2.3238
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 976.2075
Zero-point vibrational energy (Hartree): 0.158647
Internal energy at 0 K (Hartree): -422.98804
Internal energy at 298.15 K (Hartree): -422.979976
Enthalpy at 298.15 K (Hartree): -422.979032
Free energy at 298.15 K (Hartree): -423.020088
Heat capacity at 298.15 K (cal/mol K): 31.556
Atomization energy at 0 K (kcal/mol): -1837.8157287321
Atomization energy at 298.15 K (kcal/mol): -1849.6423908551
Atomization enthalpy at 298.15 K (kcal/mol): -1860.311298873
Atomization free energy at 298.15 K (kcal/mol): -1708.4152153151