Molecule SMILES: CC12OCC3C(C13)C2O
Rotational constants A, B, C (GHz): 2.18721, 1.95744, 1.73099
Dipole moment mu (Debye): 2.2098
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 936.6325
Zero-point vibrational energy (Hartree): 0.160151
Internal energy at 0 K (Hartree): -423.005774
Internal energy at 298.15 K (Hartree): -422.998154
Enthalpy at 298.15 K (Hartree): -422.99721
Free energy at 298.15 K (Hartree): -423.037301
Heat capacity at 298.15 K (cal/mol K): 30.989
Atomization energy at 0 K (kcal/mol): -1848.943973338
Atomization energy at 298.15 K (kcal/mol): -1861.049249457
Atomization enthalpy at 298.15 K (kcal/mol): -1871.718157475
Atomization free energy at 298.15 K (kcal/mol): -1719.216527732