Molecule SMILES: C1C2COC3CCC12O3
Rotational constants A, B, C (GHz): 2.46404, 2.24413, 1.55266
Dipole moment mu (Debye): 1.6508
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 912.2535
Zero-point vibrational energy (Hartree): 0.162425
Internal energy at 0 K (Hartree): -423.013132
Internal energy at 298.15 K (Hartree): -423.00641
Enthalpy at 298.15 K (Hartree): -423.005466
Free energy at 298.15 K (Hartree): -423.043853
Heat capacity at 298.15 K (cal/mol K): 28.399
Atomization energy at 0 K (kcal/mol): -1853.5611845601
Atomization energy at 298.15 K (kcal/mol): -1866.2299637611
Atomization enthalpy at 298.15 K (kcal/mol): -1876.898871779
Atomization free energy at 298.15 K (kcal/mol): -1723.3279667