Molecule SMILES: OC12C3OC1C1(CC1)C23
Rotational constants A, B, C (GHz): 3.10635, 1.56145, 1.29702
Dipole moment mu (Debye): 0.911
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1003.7411
Zero-point vibrational energy (Hartree): 0.13546
Internal energy at 0 K (Hartree): -421.724501
Internal energy at 298.15 K (Hartree): -421.717235
Enthalpy at 298.15 K (Hartree): -421.716291
Free energy at 298.15 K (Hartree): -421.75588
Heat capacity at 298.15 K (cal/mol K): 29.606
Atomization energy at 0 K (kcal/mol): -1672.785254295
Atomization energy at 298.15 K (kcal/mol): -1683.3355631121
Atomization enthalpy at 298.15 K (kcal/mol): -1692.81847912
Atomization free energy at 298.15 K (kcal/mol): -1556.335899129