Molecule SMILES: CC12C3OC1CCOC23
Rotational constants A, B, C (GHz): 2.57772, 1.70837, 1.58596
Dipole moment mu (Debye): 1.7344
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 971.3857
Zero-point vibrational energy (Hartree): 0.16067
Internal energy at 0 K (Hartree): -422.985879
Internal energy at 298.15 K (Hartree): -422.978395
Enthalpy at 298.15 K (Hartree): -422.977451
Free energy at 298.15 K (Hartree): -423.017427
Heat capacity at 298.15 K (cal/mol K): 29.929
Atomization energy at 0 K (kcal/mol): -1836.4596817831
Atomization energy at 298.15 K (kcal/mol): -1848.650299126
Atomization enthalpy at 298.15 K (kcal/mol): -1859.319207144
Atomization free energy at 298.15 K (kcal/mol): -1706.745413866