Molecule SMILES: CC12OCC3COC1C23
Rotational constants A, B, C (GHz): 2.90241, 1.82726, 1.46375
Dipole moment mu (Debye): 2.4114
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 959.5609
Zero-point vibrational energy (Hartree): 0.160957
Internal energy at 0 K (Hartree): -423.015749
Internal energy at 298.15 K (Hartree): -423.008451
Enthalpy at 298.15 K (Hartree): -423.007507
Free energy at 298.15 K (Hartree): -423.047186
Heat capacity at 298.15 K (cal/mol K): 29.301
Atomization energy at 0 K (kcal/mol): -1855.2033756131
Atomization energy at 298.15 K (kcal/mol): -1867.5107096301
Atomization enthalpy at 298.15 K (kcal/mol): -1878.179617648
Atomization free energy at 298.15 K (kcal/mol): -1725.4194541971