Molecule SMILES: C1C2OC3CCCC12O3
Rotational constants A, B, C (GHz): 2.64875, 2.07451, 1.59198
Dipole moment mu (Debye): 1.8235
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 909.7438
Zero-point vibrational energy (Hartree): 0.162186
Internal energy at 0 K (Hartree): -423.00731
Internal energy at 298.15 K (Hartree): -423.000637
Enthalpy at 298.15 K (Hartree): -422.999693
Free energy at 298.15 K (Hartree): -423.037897
Heat capacity at 298.15 K (cal/mol K): 28.357
Atomization energy at 0 K (kcal/mol): -1849.9078271621
Atomization energy at 298.15 K (kcal/mol): -1862.607354304
Atomization enthalpy at 298.15 K (kcal/mol): -1873.276262322
Atomization free energy at 298.15 K (kcal/mol): -1719.590523096